142 results on '"Petretto, Guido"'
Search Results
2. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
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Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, and Pizzi, Giovanni
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Condensed Matter - Materials Science ,Physics - Computational Physics - Abstract
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies)., Comment: Main text: 23 pages, 4 figures. Supplementary: 68 pages. Nature Review Physics 2023
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- 2023
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3. Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms
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Horton, Matthew, Shen, Jimmy-Xuan, Burns, Jordan, Cohen, Orion, Chabbey, François, Ganose, Alex M., Guha, Rishabh, Huck, Patrick, Li, Hamming Howard, McDermott, Matthew, Montoya, Joseph, Moore, Guy, Munro, Jason, O'Donnell, Cody, Ophus, Colin, Petretto, Guido, Riebesell, Janosh, Wetizner, Steven, Wander, Brook, Winston, Donald, Yang, Ruoxi, Zeltmann, Steven, Jain, Anubhav, and Persson, Kristin A.
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Condensed Matter - Materials Science - Abstract
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based apps to explore their own data or to help developers make their research algorithms accessible to a broader audience of scientists who might not have any training in computer programming and who would benefit from graphical interfaces. Crystal Toolkit comes with a library of ready-made components that can be assembled to make complex web apps: simulation of powder and single crystalline diffraction patterns, convex hull phase diagrams, Pourbaix diagrams, electronic band structures, analysis of local chemical environments and symmetry, and more. Crystal Toolkit is now powering the Materials Project website frontend, providing user-friendly access to its database of computed materials properties. In the future, it is hoped that new visualizations might be prototyped using Crystal Toolkit to help explore new forms of data being generated by the materials science community, and that this in turn can help new materials scientists develop intuition for how their data behaves and the insights that might be found within. Crystal Toolkit will remain a work-in-progress and is open to contributions from the community.
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- 2023
4. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
- Author
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Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, and Pizzi, Giovanni
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- 2024
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5. Common workflows for computing material properties using different quantum engines
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Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, and Pizzi, Giovanni
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Condensed Matter - Materials Science - Abstract
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods aiming to solve similar problems is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use any one for a given task. Leveraging recent advances in managing reproducible scientific workflows, we demonstrate how developing common interfaces for workflows that automatically compute material properties can tackle the challenge mentioned above, greatly simplifying interoperability and cross-verification. We introduce design rules for reproducible and reusable code-agnostic workflow interfaces to compute well-defined material properties, which we implement for eleven different quantum engines and use to compute three different material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer's expertise of the quantum engine directly available to non-experts. Full provenance and reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure. All workflows are made available as open-source and come pre-installed with the Quantum Mobile virtual machine, making their use straightforward.
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- 2021
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6. OPTIMADE, an API for exchanging materials data
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Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash, Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, and Yang, Xiaoyu
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Condensed Matter - Materials Science - Abstract
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification., Comment: 11 pages, 1 table
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- 2021
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7. Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
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Markov, Maxime, Alaerts, Louis, Miranda, Henrique P. C., Petretto, Guido, Chen, Wei, George, Janine, Bousquet, Eric, Ghosez, Philippe, Rignanese, Gian-Marco, and Hautier, Geoffroy
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Condensed Matter - Materials Science ,Physics - Computational Physics - Abstract
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of phonon band structures, we identify a new structural family of anti-Ruddlesden-Popper phases A$_4$X$_2$O (A=Ca, Sr, Ba, Eu, X=Sb, P, As, Bi) showing ferroelectric and anti-ferroelectric behaviors. The discovered ferroelectrics belong to the new class of hyperferroelectrics which polarize even under open-circuit boundary conditions. The polar distortion involves the movement of O anions against apical A cations and is driven by geometric effects resulting from internal chemical strains. Within this new structural family, we show that Eu$_4$Sb$_2$O combines coupled ferromagnetic and ferroelectric order at the same atomic site, a very rare occurrence in materials physics., Comment: 21 pages, 4 figures with supplemental information attached
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- 2020
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8. OPTIMADE, an API for exchanging materials data.
- Author
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Andersen, Casper W, Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J, Dwaraknath, Shyam, Evans, Matthew L, Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K, Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J, Mostofi, Arash A, Persson, Kristin A, Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, and Yang, Xiaoyu
- Abstract
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.
- Published
- 2021
9. Common workflows for computing material properties using different quantum engines
- Author
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Huber, Sebastiaan P, Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J, Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V, Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, and Pizzi, Giovanni
- Subjects
cond-mat.mtrl-sci - Abstract
The prediction of material properties through electronic-structuresimulations based on density-functional theory has become routinely common,thanks, in part, to the steady increase in the number and robustness ofavailable simulation packages. This plurality of codes and methods aiming tosolve similar problems is both a boon and a burden. While providing greatopportunities for cross-verification, these packages adopt different methods,algorithms, and paradigms, making it challenging to choose, master, andefficiently use any one for a given task. Leveraging recent advances inmanaging reproducible scientific workflows, we demonstrate how developingcommon interfaces for workflows that automatically compute material propertiescan tackle the challenge mentioned above, greatly simplifying interoperabilityand cross-verification. We introduce design rules for reproducible and reusablecode-agnostic workflow interfaces to compute well-defined material properties,which we implement for eleven different quantum engines and use to computethree different material properties. Each implementation encodes carefullyselected simulation parameters and workflow logic, making the implementer'sexpertise of the quantum engine directly available to non-experts. Fullprovenance and reproducibility of the workflows is guaranteed through the useof the AiiDA infrastructure. All workflows are made available as open-sourceand come pre-installed with the Quantum Mobile virtual machine, making theiruse straightforward.
- Published
- 2021
10. Modeling symmetric and defect-free carbon schwarzites into various zeolite templates
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Marazzi, Enrico, Ghojavand, Ali, Pirard, Jérémie, Petretto, Guido, Charlier, Jean-Christophe, and Rignanese, Gian-Marco
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- 2023
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11. An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
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Peng, Wanyue, Petretto, Guido, Rignanese, Gian-Marco, Hautier, Geoffroy, and Zevalkink, Alexandra
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Condensed Matter - Materials Science - Abstract
In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural level are preferred. The layered compound Mg$_3$Sb$_2$ defies these prevailing paradigms, exhibiting lattice thermal conductivity comparable to PbTe and Bi$_2$Te$_3$, despite its low density and simple structure. The excellent thermoelectric performance ($zT$ $\sim$ 1.5) in $n$-type Mg$_3$Sb$_2$ has thus far been attributed to its multi-valley conduction band, while its anomalous thermal properties have been largely overlooked. To explain the origin of the low lattice thermal conductivity of Mg$_3$Sb$_2$, we have used both experimental methods and ab initio phonon calculations to investigate trends in the elasticity, thermal expansion and anharmonicity of $A$Mg$_2Pn_2$ Zintl compounds with $A$ = Mg, Ca, Yb, and $Pn$ = Sb and Bi. Phonon calculations within the quasi-harmonic approximation reveal large mode Gr\"uneisen parameters in Mg$_3$Sb$_2$ compared with isostructural compounds, in particular in transverse acoustic modes involving shearing of adjacent anionic layers. Measurements of the elastic moduli and sound velocity as a function of temperature using resonant ultrasound spectroscopy provide a window into the softening of the acoustic branches at high temperature, confirming their exceptionally high anharmonicity. We attribute the anomalous thermal behavior of Mg$_3$Sb$_2$ to the diminutive size of Mg, which may be too small for the octahedrally-coordinated site, leading to weak, unstable interlayer Mg-Sb bonding. This suggests more broadly that soft shear modes resulting from undersized cations provide a potential route to achieving low lattice thermal conductivity low-density, earth-abundant materials., Comment: 11 pages, 9 figures
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- 2018
12. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures
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Markov, Maxime, Alaerts, Louis, Miranda, Henrique Pereira Coutada, Petretto, Guido, Chen, Wei, George, Janine, Bousquet, Eric, Ghosez, Philippe, Rignanese, Gian-Marco, and Hautier, Geoffroy
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- 2021
13. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
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Petretto, Guido, Gonze, Xavier, Hautier, Geoffroy, and Rignanese, Gian-Marco
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Condensed Matter - Materials Science - Abstract
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques. Phonon calculations have already been employed successfully to predict materials properties and interpret experimental data, e.g. phase stability, ferroelectricity and Raman spectra, so their availability for a large set of materials will further increase the analytical and predictive power at hand. Moving to a larger scale with density functional perturbation calculations, however, requires the presence of a robust framework to handle this challenging task. In light of this, we automatized the phonon calculation and applied the result to the analysis of the convergence trends for several materials. This allowed to identify and tackle some common problems emerging in this kind of simulations and to lay out the basis to obtain reliable phonon band structures from high-throughput calculations, as well as optimizing the approach to standard phonon simulations.
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- 2017
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14. High-throughput density-functional perturbation theory phonons for inorganic materials.
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Petretto, Guido, Dwaraknath, Shyam, P C Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J, Gonze, Xavier, Persson, Kristin A, Hautier, Geoffroy, and Rignanese, Gian-Marco
- Abstract
The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.
- Published
- 2018
15. The importance of the shape of Cu2O nanocrystals on plasmon-enhanced oxygen evolution reaction in alkaline media
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Saada, Tamazouzt Nait, Pang, Liuqing, Sravan Kumar, Kilaparthi, Dourado, André H.B., Germano, Lucas D., Vicentini, Eduardo D., Batista, Ana P.L., de Oliveira-Filho, Antonio G.S., Dumeignil, Franck, Paul, Sébastien, Wojcieszak, Robert, Melinte, Sorin, Sandu, Georgiana, Petretto, Guido, Rignanese, Gian-Marco, Braga, Adriano Henrique, Rosado, Taissa F., Meziane, Dalila, Boukherroub, Rabah, de Torresi, Susana I. Córdoba, da Silva, Anderson G.M., and Szunerits, Sabine
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- 2021
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16. Metal phosphides as potential thermoelectric materials
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Pöhls, Jan-Hendrik, Faghaninia, Alireza, Petretto, Guido, Aydemir, Umut, Ricci, Francesco, Li, Guodong, Wood, Max, Ohno, Saneyuki, Hautier, Geoffroy, Snyder, G Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, and White, Mary Anne
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Macromolecular and Materials Chemistry ,Chemical Sciences ,Physical Chemistry ,Affordable and Clean Energy ,Physical Chemistry (incl. Structural) ,Materials Engineering ,Macromolecular and materials chemistry ,Physical chemistry ,Materials engineering - Abstract
There still exists a crucial need for new thermoelectric materials to efficiently recover waste heat as electrical energy. Although metal phosphides are stable and can exhibit excellent electronic properties, they have traditionally been overlooked as thermoelectrics due to expectations of displaying high thermal conductivity. Based on high-throughput computational screening of the electronic properties of over 48000 inorganic compounds, we find that several metal phosphides offer considerable promise as thermoelectric materials, with excellent potential electronic properties (e.g. due to multiple valley degeneracy). In addition to the electronic band structure, the phonon dispersion curves of various metal phosphides were computed indicating low-frequency acoustic modes that could lead to low thermal conductivity. Several metal phosphides exhibit promising thermoelectric properties. The computed electronic and thermal properties were compared to experiments to test the reliability of the calculations indicating that the predicted thermoelectric properties are semi-quantitative. As a complete experimental study of the thermoelectric properties in MPs, cubic-NiP2 was synthesized and the low predicted lattice thermal conductivity (∼1.2 W m-1 K-1 at 700 K) was confirmed. The computed Seebeck coefficient is in agreement with experiments over a range of temperatures and the phononic dispersion curve of c-NiP2 is consistent with the experimental heat capacity. The predicted high thermoelectric performance in several metal phosphides and the low thermal conductivity measured in NiP2 encourage further investigations of thermoelectric properties of metal phosphides.
- Published
- 2017
17. The Abinit project: Impact, environment and recent developments
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Gonze, Xavier, Amadon, Bernard, Antonius, Gabriel, Arnardi, Frédéric, Baguet, Lucas, Beuken, Jean-Michel, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Brouwer, Nils, Bruneval, Fabien, Brunin, Guillaume, Cavignac, Théo, Charraud, Jean-Baptiste, Chen, Wei, Côté, Michel, Cottenier, Stefaan, Denier, Jules, Geneste, Grégory, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, He, Xu, Helbig, Nicole, Holzwarth, Natalie, Jia, Yongchao, Jollet, François, Lafargue-Dit-Hauret, William, Lejaeghere, Kurt, Marques, Miguel A.L., Martin, Alexandre, Martins, Cyril, Miranda, Henrique P.C., Naccarato, Francesco, Persson, Kristin, Petretto, Guido, Planes, Valentin, Pouillon, Yann, Prokhorenko, Sergei, Ricci, Fabio, Rignanese, Gian-Marco, Romero, Aldo H., Schmitt, Michael Marcus, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Zérah, Gilles, and Zwanziger, Josef W.
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- 2020
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18. Jobflow: Computational Workflows Made Simple
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Rosen, Andrew S., primary, Gallant, Max, additional, George, Janine, additional, Riebesell, Janosh, additional, Sahasrabuddhe, Hrushikesh, additional, Shen, Jimmy-Xuan, additional, Wen, Mingjian, additional, Evans, Matthew L., additional, Petretto, Guido, additional, Waroquiers, David, additional, Rignanese, Gian-Marco, additional, Persson, Kristin A., additional, Jain, Anubhav, additional, and Ganose, Alex M., additional
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- 2024
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19. Comprehensive ab initio study of doping in bulk ZnO with group-V elements
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Petretto, Guido and Bruneval, Fabien
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Condensed Matter - Materials Science - Abstract
Despite the lack of reproducible experimental confirmation, group-V elements have been considered as possible sources of p-type doping in ZnO in the form of simple and complex defects. Using ab initio calculations, based on state-of-the-art hybrid exchange-correlation functional, we study a wide range of defects and defect complexes related with N, P, As, and Sb impurities. We show that none of the candidates for p-type doping can be considered a good source of holes in the valence band due to deep acceptor levels and low formation energies of compensating donor defects. In addition, we discuss the stability of complexes in different regimes., Comment: 7 pages, 7 figures
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- 2014
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20. FireWorks: a dynamic workflow system designed for high‐throughput applications
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Jain, Anubhav, Ong, Shyue Ping, Chen, Wei, Medasani, Bharat, Qu, Xiaohui, Kocher, Michael, Brafman, Miriam, Petretto, Guido, Rignanese, Gian‐Marco, Hautier, Geoffroy, Gunter, Daniel, and Persson, Kristin A
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Distributed Computing and Systems Software ,Information and Computing Sciences ,Biotechnology ,scientific workflows ,high-throughput computing ,fault-tolerant computing ,Artificial Intelligence and Image Processing ,Computer Software ,Distributed Computing ,Information and computing sciences - Abstract
This paper introduces FireWorks, a workflow software for running high-throughput calculation workflows at supercomputing centers. FireWorks has been used to complete over 50 million CPU-hours worth of computational chemistry and materials science calculations at the National Energy Research Supercomputing Center. It has been designed to serve the demanding high-throughput computing needs of these applications, with extensive support for (i) concurrent execution through job packing, (ii) failure detection and correction, (iii) provenance and reporting for long-running projects, (iv) automated duplicate detection, and (v) dynamic workflows (i.e., modifying the workflow graph during runtime). We have found that these features are highly relevant to enabling modern data-driven and high-throughput science applications, and we discuss our implementation strategy that rests on Python and NoSQL databases (MongoDB). Finally, we present performance data and limitations of our approach along with planned future work.
- Published
- 2015
21. Adiabatic Charge Control in a Single Donor Atom Transistor
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Prati, Enrico, Belli, Matteo, Cocco, Simone, Petretto, Guido, and Fanciulli, Marco
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Quantum Physics ,Condensed Matter - Mesoscale and Nanoscale Physics - Abstract
We charge an individual donor with electrons stored in a quantum dot in its proximity. A Silicon quantum device containing a single Arsenic donor and an electrostatic quantum dot in parallel is realized in a nanometric field effect transistor. The different coupling capacitances of the donor and the quantum dot with the control and the back gates are exploited to generate a relative rigid shift of their energy spectrum as a function of the back gate voltage, causing the crossing of the energy levels. We observe the sequential tunneling through the $D^{2-}$ and the $D^{3-}$ energy levels of the donor hybridized at the oxide interface at 4.2 K. Their respective states form an honeycomb pattern with the quantum dot states. It is therefore possible to control the exchange coupling of an electron of the quantum dot with the electrons bound to the donor, thus realizing a physical qubit for quantum information processing applications., Comment: 12 pages, 5 figures
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- 2010
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22. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
- Author
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Bosoni, Emanuele, primary, Beal, Louis, additional, Bercx, Marnik, additional, Blaha, Peter, additional, Blügel, Stefan, additional, Bröder, Jens, additional, Callsen, Martin, additional, Cottenier, Stefaan, additional, Degomme, Augustin, additional, Dikan, Vladimir, additional, Eimre, Kristjan, additional, Flage-Larsen, Espen, additional, Fornari, Marco, additional, Garcia, Alberto, additional, Genovese, Luigi, additional, Giantomassi, Matteo, additional, Huber, Sebastiaan P., additional, Janssen, Henning, additional, Kastlunger, Georg, additional, Krack, Matthias, additional, Kresse, Georg, additional, Kühne, Thomas D., additional, Lejaeghere, Kurt, additional, Madsen, Georg K. H., additional, Marsman, Martijn, additional, Marzari, Nicola, additional, Michalicek, Gregor, additional, Mirhosseini, Hossein, additional, Müller, Tiziano M. A., additional, Petretto, Guido, additional, Pickard, Chris J., additional, Poncé, Samuel, additional, Rignanese, Gian-Marco, additional, Rubel, Oleg, additional, Ruh, Thomas, additional, Sluydts, Michael, additional, Vanpoucke, Danny E. P., additional, Vijay, Sudarshan, additional, Wolloch, Michael, additional, Wortmann, Daniel, additional, Yakutovich, Aliaksandr V., additional, Yu, Jusong, additional, Zadoks, Austin, additional, Zhu, Bonan, additional, and Pizzi, Giovanni, additional
- Published
- 2023
- Full Text
- View/download PDF
23. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
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Petretto, Guido, Gonze, Xavier, Hautier, Geoffroy, and Rignanese, Gian-Marco
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- 2018
- Full Text
- View/download PDF
24. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
- Author
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European Commission, Swiss National Science Foundation, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Generalitat de Catalunya, Vienna University of Technology, Jülich Research Centre, Helmholtz Platform for Research Software Engineering, Commissariat à l'Ènergie Atomique et aux Ènergies Alternatives (France), Fonds de La Recherche Scientifique (Belgique), Fédération Wallonie-Bruxelles, Villum Fonden, Technical University of Denmark, Ghent University, Research Foundation - Flanders, Flemish Government, Bosoni, Emanuele [0000-0003-4585-5478], Blaha, Peter [0000-0001-5849-5788], Blügel, Stefan [0000-0001-9987-4733], Bröder, Jens [0000-0001-7939-226X], Cottenier, Stefaan [0000-0003-2541-8043], Eimre, Kristjan [0000-0002-3444-3286], Fornari, Marco [0000-0001-6527-8511], García Arribas, Alberto [0000-0001-5138-9579], Giantomassi, Matteo [0000-0002-7007-9813], Huber, Sebastiaan P. [0000-0001-5845-8880], Janssen, Henning [0000-0003-3558-9487], Kastlunger, Georg [0000-0002-3767-8734], Krack, Matthias [0000-0002-2082-7027], Kresse, Georg [0000-0001-9102-4259], Kühne, Thomas D. [0000-0001-5471-2407], Lejaeghere, Kurt [0000-0002-4462-8209], Marzari, Nicola [0000-0002-9764-0199], Michalicek, Gregor [0000-0003-4719-188X], Müller, Tiziano M.A. [0000-0002-1387-5717], Pickard, Chris J. [0000-0002-9684-5432], Rignanese, Gian Marco [0000-0002-1422-1205], Ruh, Thomas [0000-0001-7577-0198], Vanpoucke, Danny E.P. [0000-0001-5919-7336], Wolloch, Michael [0000-0002-3419-5526], Wortmann, Daniel [0000-0002-2248-1904], Yu, Jusong [0000-0001-9246-6067], Zhu, Bonan [0000-0001-5601-6130], Pizzi, Giovanni [0000-0002-3583-4377], Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, García Arribas, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K.H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M.A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E.P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni, European Commission, Swiss National Science Foundation, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Generalitat de Catalunya, Vienna University of Technology, Jülich Research Centre, Helmholtz Platform for Research Software Engineering, Commissariat à l'Ènergie Atomique et aux Ènergies Alternatives (France), Fonds de La Recherche Scientifique (Belgique), Fédération Wallonie-Bruxelles, Villum Fonden, Technical University of Denmark, Ghent University, Research Foundation - Flanders, Flemish Government, Bosoni, Emanuele [0000-0003-4585-5478], Blaha, Peter [0000-0001-5849-5788], Blügel, Stefan [0000-0001-9987-4733], Bröder, Jens [0000-0001-7939-226X], Cottenier, Stefaan [0000-0003-2541-8043], Eimre, Kristjan [0000-0002-3444-3286], Fornari, Marco [0000-0001-6527-8511], García Arribas, Alberto [0000-0001-5138-9579], Giantomassi, Matteo [0000-0002-7007-9813], Huber, Sebastiaan P. [0000-0001-5845-8880], Janssen, Henning [0000-0003-3558-9487], Kastlunger, Georg [0000-0002-3767-8734], Krack, Matthias [0000-0002-2082-7027], Kresse, Georg [0000-0001-9102-4259], Kühne, Thomas D. [0000-0001-5471-2407], Lejaeghere, Kurt [0000-0002-4462-8209], Marzari, Nicola [0000-0002-9764-0199], Michalicek, Gregor [0000-0003-4719-188X], Müller, Tiziano M.A. [0000-0002-1387-5717], Pickard, Chris J. [0000-0002-9684-5432], Rignanese, Gian Marco [0000-0002-1422-1205], Ruh, Thomas [0000-0001-7577-0198], Vanpoucke, Danny E.P. [0000-0001-5919-7336], Wolloch, Michael [0000-0002-3419-5526], Wortmann, Daniel [0000-0002-2248-1904], Yu, Jusong [0000-0001-9246-6067], Zhu, Bonan [0000-0001-5601-6130], Pizzi, Giovanni [0000-0002-3583-4377], Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, García Arribas, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K.H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M.A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E.P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, and Pizzi, Giovanni
- Abstract
Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. In this Expert Recommendation, we discuss recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z = 1 to 96 and characterizing 10 prototypical cubic compounds for each element: four unaries and six oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Finally, we discuss the extent to which the current results for total energies can be reused for different goals.
- Published
- 2023
25. Automated Bonding Analysis with Crystal Orbital Hamilton Populations
- Author
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George, Janine, primary, Petretto, Guido, additional, Naik, Aakash, additional, Esters, Marco, additional, Jackson, Adam J., additional, Nelson, Ryky, additional, Dronskowski, Richard, additional, Rignanese, Gian‐Marco, additional, and Hautier, Geoffroy, additional
- Published
- 2022
- Full Text
- View/download PDF
26. Front Cover: Automated Bonding Analysis with Crystal Orbital Hamilton Populations (ChemPlusChem 11/2022)
- Author
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George, Janine, primary, Petretto, Guido, additional, Naik, Aakash, additional, Esters, Marco, additional, Jackson, Adam J., additional, Nelson, Ryky, additional, Dronskowski, Richard, additional, Rignanese, Gian‐Marco, additional, and Hautier, Geoffroy, additional
- Published
- 2022
- Full Text
- View/download PDF
27. First-principles investigation of CZTS Raman spectra
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UCL - SST/IMCN/MODL - Modelling, Ramkumar, Sriram P., Petretto, Guido, Chen, Wei, Pereira Coutada Miranda, Henrique, Gonze, Xavier, Rignanese, Gian-Marco, UCL - SST/IMCN/MODL - Modelling, Ramkumar, Sriram P., Petretto, Guido, Chen, Wei, Pereira Coutada Miranda, Henrique, Gonze, Xavier, and Rignanese, Gian-Marco
- Abstract
Cu2ZnSnS4 (CZTS) is an earth-abundant photovoltaic absorber material predicted to provide a sustainable solution for commercial solar applications. However, the efficiency of such solar cells is rather limited, cation disorder being often designated as the culprit. Raman spectroscopy has been widely used to characterize CZTS. Nonetheless, the interpretation of the spectra in terms of the atomic-scale disorder is precluded by the lack of consensus between theoretical and experimental results. In particular, there is a strong discrepancy in the relative intensities of the two prominent A phonon peaks of the spectra. In the present study, we demonstrate that the internal parameters characterizing the position of the S atoms strongly influence these intensities. We show that agreement with experiments can be completely recovered when adopting the geometry computed using a hybrid exchange-correlation functional. Finally, using special quasirandom structures, we demonstrate that the disorder only leads to a change of the shape of the Raman peaks (tailing or leading edges, shouldering and splitting). This could be exploited to assess the quality of the sample in terms of how ordered they are.
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- 2022
28. Automated Bonding Analysis with Crystal Orbital Hamilton Populations
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UCL - SST/IMCN/MODL - Modelling, George, Janine, Petretto, Guido, Naik, Aakash, Esters, Marco, Jackson, Adam J., Nelson, Ryky, Dronskowski, Richard, Rignanese, Gian-Marco, Hautier, Geoffroy, UCL - SST/IMCN/MODL - Modelling, George, Janine, Petretto, Guido, Naik, Aakash, Esters, Marco, Jackson, Adam J., Nelson, Ryky, Dronskowski, Richard, Rignanese, Gian-Marco, and Hautier, Geoffroy
- Abstract
Understanding crystalline structures based on their chemical bonding is growing in importance. In this context, chemical bonding can be studied with the Crystal Orbital Hamilton Population (COHP), allowing for quantifying interatomic bond strength. Here we present a new set of tools to automate the calculation of COHP and analyze the results. We use the program packages VASP and LOBSTER, and the Python packages atomate and pymatgen. The analysis produced by our tools includes plots, a textual description, and key data in a machine-readable format. To illustrate those capabilities, we have selected simple test compounds (NaCl, GaN), the oxynitrides BaTaO2N, CaTaO2N, and SrTaO2N, and the thermoelectric material Yb14Mn1Sb11. We show correlations between bond strengths and stabilities in the oxynitrides and the influence of the Mn.
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- 2022
29. Common workflows for computing material properties using different quantum engines
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Huber, Sebastiaan P., primary, Bosoni, Emanuele, additional, Bercx, Marnik, additional, Bröder, Jens, additional, Degomme, Augustin, additional, Dikan, Vladimir, additional, Eimre, Kristjan, additional, Flage-Larsen, Espen, additional, Garcia, Alberto, additional, Genovese, Luigi, additional, Gresch, Dominik, additional, Johnston, Conrad, additional, Petretto, Guido, additional, Poncé, Samuel, additional, Rignanese, Gian-Marco, additional, Sewell, Christopher J., additional, Smit, Berend, additional, Tseplyaev, Vasily, additional, Uhrin, Martin, additional, Wortmann, Daniel, additional, Yakutovich, Aliaksandr V., additional, Zadoks, Austin, additional, Zarabadi-Poor, Pezhman, additional, Zhu, Bonan, additional, Marzari, Nicola, additional, and Pizzi, Giovanni, additional
- Published
- 2021
- Full Text
- View/download PDF
30. Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization
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UCL - SST/IMCN/MODL - Modelling, Wan, Gang, Freeland, John W., Kloppenburg, Jan, Petretto, Guido, Nelson, Jocienne N., Kuo, Ding-Yuan, Sun, Cheng-Jun, Wen, Jianguo, Diulus, J. Trey, Herman, Gregory S., Dong, Yongqi, Kou, Ronghui, Sun, Jingying, Chen, Shuo, Shen, Kyle M., Schlom, Darrell G., Rignanese, Gian-Marco, Hautier, Geoffroy, Fong, Dillon D., Feng, Zhenxing, Zhou, Hua, Suntivich, Jin, UCL - SST/IMCN/MODL - Modelling, Wan, Gang, Freeland, John W., Kloppenburg, Jan, Petretto, Guido, Nelson, Jocienne N., Kuo, Ding-Yuan, Sun, Cheng-Jun, Wen, Jianguo, Diulus, J. Trey, Herman, Gregory S., Dong, Yongqi, Kou, Ronghui, Sun, Jingying, Chen, Shuo, Shen, Kyle M., Schlom, Darrell G., Rignanese, Gian-Marco, Hautier, Geoffroy, Fong, Dillon D., Feng, Zhenxing, Zhou, Hua, and Suntivich, Jin
- Abstract
The use of renewable electricity to prepare materials and fuels from abundant molecules offers a tantalizing opportunity to address concerns over energy and materials sustainability. The oxygen evolution reaction (OER) is integral to nearly all material and fuel electrosyntheses. However, very little is known about the structural evolution of the OER electrocatalyst, especially the amorphous layer that forms from the crystalline structure. Here, we investigate the interfacial transformation of the SrIrO3 OER electrocatalyst. The SrIrO3 amorphization is initiated by the lattice oxygen redox, a step that allows Sr2+ to diffuse and O2− to reorganize the SrIrO3 structure. This activation turns SrIrO3 into a highly disordered Ir octahedral network with Ir square-planar motif. The final SryIrOx exhibits a greater degree of disorder than IrOx made from other processing methods. Our results demonstrate that the structural reorganization facilitated by coupled ionic diffusions is essential to the disordered structure of the SrIrO3 electrocatalyst.
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- 2021
31. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures
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UCL - SST/IMCN/MODL - Modelling, Markov, Maxim, Alaerts, Louis, Pereira Coutada Miranda, Henrique, Petretto, Guido, Chen, Wei, George, Janine, Bousquet, Eric, Ghosez, Philippe, Rignanese, Gian-Marco, Hautier, Geoffroy, UCL - SST/IMCN/MODL - Modelling, Markov, Maxim, Alaerts, Louis, Pereira Coutada Miranda, Henrique, Petretto, Guido, Chen, Wei, George, Janine, Bousquet, Eric, Ghosez, Philippe, Rignanese, Gian-Marco, and Hautier, Geoffroy
- Abstract
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of phonon band structures, we identify a structural family of anti–Ruddlesden–Popper phases A4X2O (A=Ca, Sr, Ba, Eu, X=Sb, P, As, Bi) showing ferroelectric and antiferroelectric behaviors. The discovered ferroelectrics belong to the new class of hyperferroelectrics that polarize even under open-circuit boundary conditions. The polar distortion involves the movement of O anions against apical A cations and is driven by geometric effects resulting from internal chemical strains. Within this structural family, we show that Eu4Sb2O combines coupled ferromagnetic and ferroelectric order at the same atomic site, a very rare occurrence in materials physics.
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- 2021
32. The importance of the shape of Cu2O nanocrystals on plasmon-enhanced oxygen evolution reaction in alkaline media
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UCL - SST/ICTM/ELEN - Pôle en ingénierie électrique, UCL - SST/IMCN - Institute of Condensed Matter and Nanosciences, UCL - SST/IMCN/MODL - Modelling, Nait Saada, Tamazouzt, Pang, Liuqing, Sravan Kumar, Kilaparthi, H.B. Dourado, André, D. Germano, Lucas, D. Vicentini, Eduardo, P.L. Batista, Ana, G.S. de Oliveira-Filho, Antonio, Dumeignil, Franck, Paul, Sébastien, Wojcieszak, Robert, Melinte, Sorin, Sandu, Georgiana, Petretto, Guido, Rignanese, Gian-Marco, Henrique Braga, Adriano, F. Rosado, Taissa, Meziane, Dalila, Boukherroub, Rabah, I. Córdoba de Torresi, Susana, G.M. da Silva, Anderson, Szunerits, Sabine, UCL - SST/ICTM/ELEN - Pôle en ingénierie électrique, UCL - SST/IMCN - Institute of Condensed Matter and Nanosciences, UCL - SST/IMCN/MODL - Modelling, Nait Saada, Tamazouzt, Pang, Liuqing, Sravan Kumar, Kilaparthi, H.B. Dourado, André, D. Germano, Lucas, D. Vicentini, Eduardo, P.L. Batista, Ana, G.S. de Oliveira-Filho, Antonio, Dumeignil, Franck, Paul, Sébastien, Wojcieszak, Robert, Melinte, Sorin, Sandu, Georgiana, Petretto, Guido, Rignanese, Gian-Marco, Henrique Braga, Adriano, F. Rosado, Taissa, Meziane, Dalila, Boukherroub, Rabah, I. Córdoba de Torresi, Susana, G.M. da Silva, Anderson, and Szunerits, Sabine
- Abstract
Cu2O nanostructures of cubic or octahedral shape as well as decorated with gold nanoparticles were synthesized by a chemical process. The electrochemical activity of these nanostructures for the oxygen evolution reaction (OER) in alkaline media was assessed in the dark and under solar light irradiation. Electrodes modified with cubic-shaped Cu2O and Cu2O-Au nanostructures revealed both enhanced elec- trocatalytic OER activity over the octahedral-shaped ones, for which hydroxylation of the (111) surfaces might hinder the OER as supported by numerical computations. Illumination of Cu2O nanostructures with solar light did not enhance the electrocatalytic OER. Cu2O-Au nanostructures, however, showed improved OER activity with an overpotential of 200 mV (10 mA cm −2 ) and a Tafel slope of 97 mV dec −1 . The enhanced OER activity was ascribed to increased light absorption due to the plasmonic properties of Cu2O-Au cubes.
- Published
- 2021
33. OPTIMADE, an API for exchanging materials data
- Author
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UCL - SST/IMCN/MODL - Modelling, Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew, Fekete, Adam, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash A., Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu, UCL - SST/IMCN/MODL - Modelling, Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew, Fekete, Adam, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash A., Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, and Yang, Xiaoyu
- Abstract
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.
- Published
- 2021
34. Common workflows for computing material properties using different quantum engines
- Author
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UCL - SST/IMCN/MODL - Modelling, Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni, UCL - SST/IMCN/MODL - Modelling, Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, and Pizzi, Giovanni
- Abstract
The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification. We introduce design rules for reusable, code-agnostic, workflow interfaces to compute well-defined material properties, which we implement for eleven quantum engines and use to compute various material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer’s expertise of the quantum engine directly available to nonexperts. All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.
- Published
- 2021
35. Common workflows for computing material properties using different quantum engines
- Author
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Swiss National Science Foundation, European Commission, Norwegian Research Council, Faraday Institution, swissuniversities, Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Broder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, García Arribas, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Ponce, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr, V, Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni, Swiss National Science Foundation, European Commission, Norwegian Research Council, Faraday Institution, swissuniversities, Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Broder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, García Arribas, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Ponce, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr, V, Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, and Pizzi, Giovanni
- Abstract
The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification. We introduce design rules for reusable, code-agnostic, workflow interfaces to compute well-defined material properties, which we implement for eleven quantum engines and use to compute various material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer’s expertise of the quantum engine directly available to non-experts. All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.
- Published
- 2021
36. ABINIT: Overview and focus on selected capabilities
- Author
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National Science Foundation (US), Department of Energy (US), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Université de Liège, Communauté Française de Belgique, Fonds de Recherche Nature et Technologies (Canada), Natural Sciences and Engineering Research Council of Canada, Agence Nationale de la Recherche (France), Ministerio de Economía, Industria y Competitividad (España), Generalitat de Catalunya, European Research Council, European Commission, Romero, Aldo H., Allan, Douglas C., Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus E., Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexandre, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, Nicholas A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo Valls, Miquel, Stengel, Massimiliano, Torrent, Marc, Setten, Michiel J. van, Troeye, Benoit Van, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, Josef W., Gonze, Xavier, National Science Foundation (US), Department of Energy (US), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Université de Liège, Communauté Française de Belgique, Fonds de Recherche Nature et Technologies (Canada), Natural Sciences and Engineering Research Council of Canada, Agence Nationale de la Recherche (France), Ministerio de Economía, Industria y Competitividad (España), Generalitat de Catalunya, European Research Council, European Commission, Romero, Aldo H., Allan, Douglas C., Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus E., Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexandre, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, Nicholas A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo Valls, Miquel, Stengel, Massimiliano, Torrent, Marc, Setten, Michiel J. van, Troeye, Benoit Van, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, Josef W., and Gonze, Xavier
- Abstract
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperaturedependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library LIBPAW. ABINIT has strong links with many other software p
- Published
- 2020
37. Amorphization mechanism of SrIrO 3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization
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Wan, Gang, primary, Freeland, John W., additional, Kloppenburg, Jan, additional, Petretto, Guido, additional, Nelson, Jocienne N., additional, Kuo, Ding-Yuan, additional, Sun, Cheng-Jun, additional, Wen, Jianguo, additional, Diulus, J. Trey, additional, Herman, Gregory S., additional, Dong, Yongqi, additional, Kou, Ronghui, additional, Sun, Jingying, additional, Chen, Shuo, additional, Shen, Kyle M., additional, Schlom, Darrell G., additional, Rignanese, Gian-Marco, additional, Hautier, Geoffroy, additional, Fong, Dillon D., additional, Feng, Zhenxing, additional, Zhou, Hua, additional, and Suntivich, Jin, additional
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- 2021
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38. ABINIT: Overview and focus on selected capabilities
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Romero, Aldo H., primary, Allan, Douglas C., additional, Amadon, Bernard, additional, Antonius, Gabriel, additional, Applencourt, Thomas, additional, Baguet, Lucas, additional, Bieder, Jordan, additional, Bottin, François, additional, Bouchet, Johann, additional, Bousquet, Eric, additional, Bruneval, Fabien, additional, Brunin, Guillaume, additional, Caliste, Damien, additional, Côté, Michel, additional, Denier, Jules, additional, Dreyer, Cyrus, additional, Ghosez, Philippe, additional, Giantomassi, Matteo, additional, Gillet, Yannick, additional, Gingras, Olivier, additional, Hamann, Donald R., additional, Hautier, Geoffroy, additional, Jollet, François, additional, Jomard, Gérald, additional, Martin, Alexandre, additional, Miranda, Henrique P. C., additional, Naccarato, Francesco, additional, Petretto, Guido, additional, Pike, Nicholas A., additional, Planes, Valentin, additional, Prokhorenko, Sergei, additional, Rangel, Tonatiuh, additional, Ricci, Fabio, additional, Rignanese, Gian-Marco, additional, Royo, Miquel, additional, Stengel, Massimiliano, additional, Torrent, Marc, additional, van Setten, Michiel J., additional, Van Troeye, Benoit, additional, Verstraete, Matthieu J., additional, Wiktor, Julia, additional, Zwanziger, Josef W., additional, and Gonze, Xavier, additional
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- 2020
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39. The Limited Predictive Power of the Pauling Rules
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George, Janine, primary, Waroquiers, David, additional, Di Stefano, Davide, additional, Petretto, Guido, additional, Rignanese, Gian‐Marco, additional, and Hautier, Geoffroy, additional
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- 2020
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40. The Abinitproject: Impact, environment and recent developments
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Gonze, Xavier, primary, Amadon, Bernard, additional, Antonius, Gabriel, additional, Arnardi, Frédéric, additional, Baguet, Lucas, additional, Beuken, Jean-Michel, additional, Bieder, Jordan, additional, Bottin, François, additional, Bouchet, Johann, additional, Bousquet, Eric, additional, Brouwer, Nils, additional, Bruneval, Fabien, additional, Brunin, Guillaume, additional, Cavignac, Théo, additional, Charraud, Jean-Baptiste, additional, Chen, Wei, additional, Côté, Michel, additional, Cottenier, Stefaan, additional, Denier, Jules, additional, Geneste, Grégory, additional, Ghosez, Philippe, additional, Giantomassi, Matteo, additional, Gillet, Yannick, additional, Gingras, Olivier, additional, Hamann, Donald R., additional, Hautier, Geoffroy, additional, He, Xu, additional, Helbig, Nicole, additional, Holzwarth, Natalie, additional, Jia, Yongchao, additional, Jollet, François, additional, Lafargue-Dit-Hauret, William, additional, Lejaeghere, Kurt, additional, Marques, Miguel A.L., additional, Martin, Alexandre, additional, Martins, Cyril, additional, Miranda, Henrique P.C., additional, Naccarato, Francesco, additional, Persson, Kristin, additional, Petretto, Guido, additional, Planes, Valentin, additional, Pouillon, Yann, additional, Prokhorenko, Sergei, additional, Ricci, Fabio, additional, Rignanese, Gian-Marco, additional, Romero, Aldo H., additional, Schmitt, Michael Marcus, additional, Torrent, Marc, additional, van Setten, Michiel J., additional, Van Troeye, Benoit, additional, Verstraete, Matthieu J., additional, Zérah, Gilles, additional, and Zwanziger, Josef W., additional
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- 2020
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41. The Limited Predictive Power of the Pauling Rules
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George, Janine, primary, Waroquiers, David, primary, Di Stefano, Davide, primary, Petretto, Guido, primary, Rignanese, Gian-Marco, primary, and Hautier, Geoffroy, primary
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- 2019
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42. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
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UCL - SST/IMCN/NAPS - Nanoscopic Physics, Petretto, Guido, Gonze, Xavier, Hautier, Geoffroy, Rignanese, Gian-Marco, UCL - SST/IMCN/NAPS - Nanoscopic Physics, Petretto, Guido, Gonze, Xavier, Hautier, Geoffroy, and Rignanese, Gian-Marco
- Abstract
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques. Phonon calculations have already been employed successfully to predict materials properties and interpret experimental data, e.g. phase stability, ferroelectricity and Raman spectra, so their availability for a large set of materials will further increase the analytical and redictive power at hand. Moving to a larger scale with density functional perturbation calculations, however, requires the presence of a robust framework to handle this challenging task. In light of this, we automatized the phonon calculation and applied the result to the analysis of the convergence trends for several materials. This allowed to identify and tackle some common problems emerging in this kind of simulations and to lay out the basis to obtain reliable phonon band structures from highthroughput calculations, as well as optimizing the approach to standard phonon simulations.
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- 2018
43. High-throughput density-functional perturbation theory phonons for inorganic materials
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UCL - SST/IMCN/NAPS - Nanoscopic Physics, Petretto, Guido, Dwaraknath, Shyam, Pereira Coutada Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel, Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, Rignanese, Gian-Marco, UCL - SST/IMCN/NAPS - Nanoscopic Physics, Petretto, Guido, Dwaraknath, Shyam, Pereira Coutada Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel, Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, and Rignanese, Gian-Marco
- Abstract
The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.
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- 2018
44. An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure
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UCL - SST/IMCN/NAPS - Nanoscopic Physics, Peng, Wanyue, Petretto, Guido, Rignanese, Gian-Marco, Hautier, Geoffroy, Zevalkink, Alexandra, UCL - SST/IMCN/NAPS - Nanoscopic Physics, Peng, Wanyue, Petretto, Guido, Rignanese, Gian-Marco, Hautier, Geoffroy, and Zevalkink, Alexandra
- Abstract
The layered compound Mg3Sb2 exhibits low lattice thermal conductivity comparable with PbTe and Bi2Te3, despite its low density and simple structure. To explain the origins of the low thermal conductivity in Mg3Sb2, we use experimental and theoretical methods to explore trends in the elasticity, thermal expansion, and anharmonicity of AMg2Pn2 Zintl compounds with A = Mg, Ca, and Yb, and Pn = Sb and Bi. Phonon calculations reveal large mode Grüneisen parameters in Mg3Sb2 compared with isostructural compounds, in particular in transverse acoustic modes involving shearing of adjacent layers. High-temperature resonant ultrasound spectroscopy confirms the rapid softening of the acoustic branches in Mg3Sb2. We attribute the anomalous thermal behavior of Mg3Sb2 to the diminutive size of Mg, which is too small for the octahedrally coordinated site, leading to weak interlayer bonding. These results suggest that undersized cationsmay provide a route to low lattice thermal conductivity, even in earth-abundant, low-density materials.
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- 2018
45. Influence of Strain on the Surface–Oxygen Interaction and the Oxygen Evolution Reaction of SrIrO3
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UCL - SST/IMCN/NAPS - Nanoscopic Physics, Kuo, Ding-Yuan, Eom, C. John, Kawasaki, Jason K., Petretto, Guido, Nelson, Jocienne N., Hautier, Geoffroy, Crumlin, Ethan J., Shen, Kyle M., Schlom, Darrell G., Suntivich, Jin, UCL - SST/IMCN/NAPS - Nanoscopic Physics, Kuo, Ding-Yuan, Eom, C. John, Kawasaki, Jason K., Petretto, Guido, Nelson, Jocienne N., Hautier, Geoffroy, Crumlin, Ethan J., Shen, Kyle M., Schlom, Darrell G., and Suntivich, Jin
- Abstract
Understanding how physicochemical properties of materials affect the oxygen evolution reaction (OER) has enormous scientific and technological implications for the OER electrocatalyst design. We present our investigation on the role of strain on the surface−oxygen interaction and the OER on well-defined single-termination SrIrO3 films. Our approach employs a combination of molecular-beam epitaxy, electrochemical characterizations, ambient-pressure X-ray photoelectron spectroscopy, and density functional theory (DFT). We find that inplane compressive strain weakens the surface oxygen binding strength on SrIrO3; however, it has a negligible effect on the surface oxygen electroadsorption and the OER. We explain this observation, which goes against a commonly held intuition that a change in the surface oxygen binding strength should influence surface oxygen electroadsorption and OER by recognizing that the trend in surface oxygen adsorption measured in the gas phase does not account for the presence of water in the surface oxygen electroadsorption. Inclusions of surface water molecules allow DFT to qualitatively reproduce the electroadsorption trend, highlighting the importance of surface water in the surface−oxygen interaction. Our finding suggests that a commonly held assumption between surface oxygen binding strength (in vacuum, no water) and electroadsorption (requiring water) is not always a simple one-to-one description and calls for a more in-depth investigation on the structure of water at electrochemical interfaces.
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- 2018
46. An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure
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Peng, Wanyue, primary, Petretto, Guido, additional, Rignanese, Gian-Marco, additional, Hautier, Geoffroy, additional, and Zevalkink, Alexandra, additional
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- 2018
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47. Influence of Strain on the Surface–Oxygen Interaction and the Oxygen Evolution Reaction of SrIrO3
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Kuo, Ding-Yuan, primary, Eom, C. John, additional, Kawasaki, Jason K., additional, Petretto, Guido, additional, Nelson, Jocienne N., additional, Hautier, Geoffroy, additional, Crumlin, Ethan J., additional, Shen, Kyle M., additional, Schlom, Darrell G., additional, and Suntivich, Jin, additional
- Published
- 2018
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48. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides
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Pike, Nicholas A., primary, Van Troeye, Benoit, additional, Dewandre, Antoine, additional, Petretto, Guido, additional, Gonze, Xavier, additional, Rignanese, Gian-Marco, additional, and Verstraete, Matthieu J., additional
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- 2017
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49. Oxygen evolution reaction electrocatalysis on SrIrO3grown using molecular beam epitaxy
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UCL - SST/IMCN/NAPS - Nanoscopic Physics, Tang, Runbang, Nie, Yuefeng, Kawasaki, Jason K., Kuo, Ding-Yuan, Petretto, Guido, Hautier, Geoffroy, Rignanese, Gian-Marco, Shen, Kyle M., Schlom, Darrell G., Suntivich, Jin, UCL - SST/IMCN/NAPS - Nanoscopic Physics, Tang, Runbang, Nie, Yuefeng, Kawasaki, Jason K., Kuo, Ding-Yuan, Petretto, Guido, Hautier, Geoffroy, Rignanese, Gian-Marco, Shen, Kyle M., Schlom, Darrell G., and Suntivich, Jin
- Abstract
Electrochemical generation of oxygen via the oxygen evolution reaction (OER) is a key enabling step for many air-breathing electrochemical energy storage devices. IrO2 (Ir4+: 5d5) ranks among the most active known OER catalysts. However, it is unclear how the environment of the Ir4+ oxygen-coordination octahedra affects the OER electrocatalysis. Herein, we present the OER kinetics on a single-crystal, epitaxial SrIrO3(100)p perovskite oxide synthesized using molecular-beam epitaxy on a DyScO3(110) substrate. We find that by switching the host structure of the Ir4+ oxygen-coordination octahedra from corner- and edge-sharing rutile (IrO2) to purely corner-sharing perovskite (SrIrO3), the OER activity increases by more than an order of magnitude. We explain our finding with the correlated, semimetal electronic structure of SrIrO3; our density functional theory calculations reveal that the adsorption energetics on SrIrO3 depends sensitively on the electron-electron interaction, whereas for IrO2, it depends rather weakly. This finding suggests the importance of correlations on the OER and the design of future transition metal oxide electrocatalysts.
- Published
- 2016
50. Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy
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Tang, Runbang, primary, Nie, Yuefeng, additional, Kawasaki, Jason K., additional, Kuo, Ding-Yuan, additional, Petretto, Guido, additional, Hautier, Geoffroy, additional, Rignanese, Gian-Marco, additional, Shen, Kyle M., additional, Schlom, Darrell G., additional, and Suntivich, Jin, additional
- Published
- 2016
- Full Text
- View/download PDF
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