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Complex magnetic structures called skyrmions have been generated on a nanometre scale and controlled electrically — a promising step for fast, energy-efficient computer hardware systems that can store large amounts of data.

I will present our recent progress in significantly scaling up density functional theory calculations with machine learning [1], for which we have developed the Materials Learning Algorithms (MALA) framework [2]. We have demonstrated the transferability of our machine learning model across phase boundaries, such as metals at their melting point [3] and electronic temperature [4]. In addition, our use of automated machine learning has led to a significant reduction in the computational resources required to identify optimal neural network architectures [5]. Most importantly, I will present our recent breakthrough in enabling fast neural-network driven electronic structure calculations for ultra-large systems unattainable by conventional density functional theory calculations [6]. I will mention in passing our other efforts in solving the Kohn-Sham equations of time-dependent density functional theory in terms of physics-informed neural networks [7], and in developing a robust framework for inverting the Kohn-Sham equations in terms of Fourier neural operators [8]. [1] L. Fiedler, K. Shah, M. Bussmann, A. Cangi, Phys. Rev. Materials, 6, 040301 (2022). [2] A. Cangi, S. Rajamanickam, B. Brzoza, T. J. Callow, J. A. Ellis, O. Faruk, L. Fiedler, J. Fox, N. Hoffmann, K. D. Miller, D. Kotik, S. Kulkarni, N. Modine, P. Mohammed, V. Oles, G. A. Popoola, F. Pöschel, J. Romero, S. Schmerler, J. A. Stephens, H. Tahmasbi, A. P. Thompson, S. Verma, D. J. Vogel, Materials Learning Algorithms (MALA), doi.org/10.5281/zenodo.5557254, (2023). [3] J. Ellis, L. Fiedler, G. Popoola, N. Modine, J. Stephens, A. Thompson, A. Cangi, S. Rajamanickam, Phys. Rev. B, 104, 035120 (2021). [4] L. Fiedler, N. A. Modine, K. D. Miller, A. Cangi, Phys. Rev. B 108, 125146 (2023). [5] L. Fiedler, N. Hoffmann, P. Mohammed, G. Popoola, T. Yovell, V. Oles, J. Austin Ellis, S. Rajamanickam, A. Cangi, Mach. Learn.: Sci. Technol., 3, 045008 (2022). [6] L. Fiedler, N. Modine, S. Schmerler, D. Vogel, G. Popoola, A

The understanding of transport and mixing in fluids in the presence and in the absence of external fields and reactions represents a challenging topic of strategic relevance for space exploration. Indeed, mixing and transport of components in a fluid are especially important during long-term space missions where fuels, food and other materials, needed for the sustainability of long space travels, must be processed under microgravity conditions. So far, the processes of transport and mixing have been investigated mainly at the macroscopic and microscopic scale. Their investigation at the mesoscopic scale is becoming increasingly important for the understanding of mass transfer in confined systems, such as porous media, biological systems and microfluidic systems. Microgravity conditions will provide the opportunity to analyze the effect of external fields and reactions on optimizing mixing and transport in the absence of the convective flows induced by buoyancy on Earth. This would be of great practical applicative relevance to handle complex fluids under microgravity conditions for the processing of materials in space.

The co-integration of spin, superconducting, and topological systems is emerging as an exciting pathway for scalable and high-fidelity quantum information technology. High-mobility planar germanium is a front-runner semiconductor for building quantum processors with spin-qubits, but progress with hybrid superconductor-semiconductor devices is hindered by the difficulty in obtaining a superconducting hard gap, that is, a gap free of subgap states. Here, we address this challenge by developing a low-disorder, oxide-free interface between high-mobility planar germanium and a germanosilicide parent superconductor. This superconducting contact is formed by the thermally-activated solid phase reaction between a metal, platinum, and the Ge/SiGe semiconductor heterostructure. Electrical characterization reveals near-unity transparency in Josephson junctions and, importantly, a hard induced superconducting gap in quantum point contacts. Furthermore, we demonstrate phase control of a Josephson junction and study transport in a gated two-dimensional superconductor-semiconductor array towards scalable architectures. These results expand the quantum technology toolbox in germanium and provide new avenues for exploring monolithic superconductor-semiconductor quantum circuits towards scalable quantum information processing.

In transition metal dichalcogenides, valley depolarization through intervalley carrier scattering by zone-edge phonons is often unavoidable. Although valley depolarization processes related to various acoustic phonons have been suggested, their optical verification is still vague due to nearly degenerate phonon frequencies on acoustic phonon branches at zone-edge momentums. Here we report an unambiguous phonon momentum determination of the longitudinal acoustic (LA) phonons at the K point, which are responsible for the ultrafast valley depolarization in monolayer MoSe2. Using sub-10-fs-resolution pump-probe spectroscopy, we observed coherent phonons signals at both even and odd-orders of zone-edge LA mode involved in intervalley carrier scattering process. Our phonon-symmetry analysis and first-principles calculations reveal that only the LA phonon at the K point, as opposed to the M point, can produce experimental odd-order LA phonon signals from its nonlinear optical modulation. This work will provide momentum-resolved descriptions of phonon-carrier intervalley scattering processes in valleytronic materials.

Temperature dependent phase transformation behavior in cobalt from hexagonal close-packed (hcp) to face centered cubic (fcc) has been found to be contradictory to that reported earlier. It is found that hcp phase stabilizes at both low and high temperature ($$\sim $$873 K) while fcc phase is stabilized at $$\sim $$500 K. At 298 K, hcp Co has been found to be predominant ($$\sim $$70%) where hcp magnetic phase is $$\sim $$60%. At 973 K, hcp phase is again predominant ($$\sim $$73%), but it is mainly the non-magnetic phase ($$\sim $$67%). Contrary to present results, it was found earlier that fcc phase was stabilized at high temperature and hcp to fcc transformation occured at $$\sim $$700 K. Present results from perturbed angular correlation measurements, therefore, requires a new theoretical interpretation for Co phase transformation. From present measurements, hyperfine magnetic fields in Co at room temperature for the hcp and fcc phases have been found to be 18.7(6) and 12.8(3) T, much lower than earlier reported results. The hyperfine magnetic fields at $$^{181}$$Ta impurity atom have been calculated by density functional theory (DFT) employing the full potential (linearized) augmented plane wave method (FP-LAPW). Present calculated results for both hcp and fcc phases corroborate our experimental results.

Symmetry breaking in kagome compounds. [Figure not available: see fulltext.].

Fractional electric charges have been observed at crystal defects in artificial structures resembling materials called topological crystalline insulators. Such fractional charges could have various engineering applications.

FeSe is a unique high-Tc iron-based superconductor in which nematicity, superconductivity, and magnetism are entangled with each other in the P-T phase diagram. We performed ⁷⁷Se-nuclear magnetic resonance measurements under pressures of up to 3.9 GPa on 12% S-substituted FeSe, in which the complex overlap between the nematicity and magnetism are resolved. A pressure-induced Lifshitz transition was observed at 1.0 GPa as an anomaly of the density of states and as double superconducting (SC) domes accompanied by different types of antiferromagnetic (AF) fluctuations. The low-Tc SC dome below 1 GPa is accompanied by strong AF fluctuations, whereas the high-Tc SC dome develops above 1 GPa, where AF fluctuations are fairly weak. These results suggest the importance of the dxy orbital and its intra-orbital coupling for the high-Tc superconductivity.

In the quest for energy efficient and fast memory elements, optically controlled ferroelectric memories are promising candidates. Here, we show that, by taking advantage of the imprint electric field existing in the nanometric BaTiO3 films and their photovoltaic response at visible light, the polarization of suitably written domains can be reversed under illumination. We exploit this effect to trigger and measure the associate change of resistance in tunnel devices. We show that engineering the device structure by inserting an auxiliary dielectric layer, the electroresistance increases by a factor near 2 × 103%, and a robust electric and optic cycling of the device can be obtained mimicking the operation of a memory device under dual control of light and electric fields.

The full crystal structure of the phyllosilicate mineral tuperssuatsiaite, including the positions of the hydrogen atoms in its unit cell, is determined for the first time by using first-principles solid-state methods. From the optimized structure, its infrared spectrum and elastic properties are determined. The computed infrared spectrum is in excellent agreement with the experimental spectrum recorded from a natural sample from Ilímaussaq alkaline complex (Greenland, Denmark). The elastic behavior of tuperssuatsiaite is found to be extremely anomalous and significant negative compressibilities are found. Tuperssuatsiaite exhibits the important negative linear compressibility phenomenon under small anisotropic pressures applied in a wide range of orientations of the applied strain and the very infrequent negative area compressibility phenomenon under external isotropic pressures in the range from 1.9 to 2.4 GPa. The anisotropic negative linear compressibility effect in tuperssuatsiaite is related to the increase of the unit cell along the direction perpendicular to the layers charactering its crystal structure. The isotropic negative area compressibility effect, however, is related to the increase of the unit cell dimensions along the directions parallel to the layers.

Multiferroic heterostructures combining ferromagnetic and ferroelectric layers are promising for applications in novel spintronic devices, such as memories with electrical writing and magnetic reading, assuming their magnetoelectric coupling (MEC) is strong enough. For conventional magnetic metal/ferroelectric heterostructures, however, the change of interfacial magnetic moment upon reversal of the electric polarization is often very weak. Here, by using first principles calculations, we demonstrate a new pathway towards a strong MEC at the interface between the semi-hydrogenated graphene (also called graphone) and ferroelectric PbTiO3. By reversing the polarization of PbTiO3, the magnetization of graphone can be electrically switched on and off through the change of carbon-oxygen bonding at the interface. Furthermore, a ferroelectric polarization can be preserved down to ultrathin PbTiO3 layers less than one nanometer due to an enhancement of the polarization at the interface. The predicted strong magnetoelectric effect in the ultimately thin graphone/ferroelectric layers opens a new opportunity for the electric control of magnetism in high-density devices.

We study quasiperiodicity-induced localization of waves in strongly precompressed granular chains. We propose three different set-ups, inspired by the Aubry-André (AA) model, of quasiperiodic chains; and we use these models to compare the effects of on-site and off-site quasiperiodicity in nonlinear lattices. When there is purely on-site quasiperiodicity, which we implement in two different ways, we show for a chain of spherical particles that there is a localization transition (as in the original AA model). However, we observe no localization transition in a chain of cylindrical particles in which we incorporate quasiperiodicity in the distribution of contact angles between adjacent cylinders by making the angle periodicity incommensurate with that of the chain. For each of our three models, we compute the Hofstadter spectrum and the associated Minkowski-Bouligand fractal dimension, and we demonstrate that the fractal dimension decreases as one approaches the localization transition (when it exists). We also show, using the chain of cylinders as an example, how to recover the Hofstadter spectrum from the system dynamics. Finally, in a suite of numerical computations, we demonstrate localization and also that there exist regimes of ballistic, superdiffusive, diffusive and subdiffusive transport. Our models provide a flexible set of systems to study quasiperiodicity-induced analogues of Anderson phenomena in granular chains that one can tune controllably from weakly to strongly nonlinear regimes.This article is part of the theme issue 'Nonlinear energy transfer in dynamical and acoustical systems'.

Entropy–driven equilibrium phase behaviour of hard particle dispersions can be understood from excluded volume arguments only. While monodisperse hard spheres only exhibit a fluid–solid phase transition, anisotropic hard particles such as rods, discs, cuboids or boards exhibit various multi–phase equilibria. Ordering of such anisotropic particles increases the free volume entropy by reducing the excluded volume between them. The addition of depletants gives rise to an entropic patchiness represented by orientation–dependent attractions resulting in non–trivial phase behaviour. We show that free volume theory is a simple, generic and tractable framework that enables to incorporate these effects and rationalise various experimental findings. Plate-shaped particles constitute the main building blocks of clays, asphaltenes and chromonic liquid crystals that find widespread use in the food, cosmetics and oil industry. We demonstrate that mixtures of platelets and ideal depletants exhibit a strikingly rich phase behaviour containing several types of three–phase coexistence areas and even a quadruple region with four coexisting phases.

We report a large negative magnetoresistance in Manganese-substituted Zinc Oxide thin films. This anomalous effect was found to appear in oxygen-deficient films and to increase with the concentration of Manganese. By combining magnetoresistive measurements with magneto-photoluminescence, we demonstrate that the effect can be explained as the result of a magnetically induced transition from hopping to band conduction where the activation energy is caused by the sp-d exchange interaction.

Advances in nanoscale magnetism increasingly require characterization tools providing detailed descriptions of magnetic configurations. Magnetic transmission X-ray microscopy produces element specific magnetic domain images with nanometric lateral resolution in films up to ∼100 nm thick. Here we present an imaging method using the angular dependence of magnetic contrast in a series of high resolution transmission X-ray microscopy images to obtain quantitative descriptions of the magnetization (canting angles relative to surface normal and sense). This method is applied to 55-120 nm thick ferromagnetic NdCo5 layers (canting angles between 65° and 22°), and to a NdCo5 film covered with permalloy. Interestingly, permalloy induces a 43° rotation of Co magnetization towards surface normal. Our method allows identifying complex topological defects (merons or ½ skyrmions) in a NdCo5 film that are only partially replicated by the permalloy overlayer. These results open possibilities for the characterization of deeply buried magnetic topological defects, nanostructures and devices.

In graphene, electron–electron interactions are expected to play a significant role, as the screening length diverges at the charge neutrality point and the conventional Landau theory that enables us to map a strongly interacting electronic liquid into a gas of non-interacting fermions is no longer applicable1, 2. This should result in considerable changes in graphene’s linear spectrum, and even more dramatic scenarios, including the opening of an energy gap, have also been proposed3, 4, 5. Experimental evidence for such spectral changes is scarce, such that the strongest is probably a 20% difference between the Fermi velocities vF found in graphene and carbon nanotubes6. Here we report measurements of the cyclotron mass in suspended graphene for carrier concentrations n varying over three orders of magnitude. In contrast to the single-particle picture, the real spectrum of graphene is profoundly nonlinear near the neutrality point, and vF describing its slope increases by a factor of more than two and can reach ≈3×106 m s−1 at n<1010 cm−2. No gap is found at energies even as close to the Dirac point as ~0.1 meV. The observed spectral changes are well described by the renormalization group approach, which yields corrections logarithmic in n.