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Strongly correlated electron materials are often characterized by competition and interplay of multiple quantum states. For example, in high-temperature cuprate superconductors unconventional superconductivity, spin- and charge-density wave orders coexist. A key question is whether competing states coexist on the atomic scale or if they segregate into distinct 'islands'. Using X-ray diffraction, we investigate the competition between charge order and superconductivity in the archetypal cuprate La(2-x)BaxCuO4, around the x = 1/8-doping, where uniaxial stress restores optimal 3D superconductivity at approximately 0.06 GPa. We find that the charge order peaks and the correlation length along the stripe are strongly reduced up to the critical stress, above which they stay constant. Simultaneously, the charge order onset temperature only shows a modest decrease. Our findings suggest that optimal 3D superconductivity is not linked to the absence of charge stripes but instead requires their arrangement into smaller 'islands'. Our results provide insight into the length scales over which the interplay between superconductivity and charge order takes place.

We investigated the electronic structure of the antiferromagnetic Kondo lattice CePd5Al2 using high-resolution angle-resolved photoemission spectroscopy. The experimentally determined band structure of the conduction electrons is predominated by the Pd 4d character. It contains multiple hole and electron Fermi pockets, in good agreement with density functional theory calculations. The Fermi surface is folded over Q0 = (0, 0, 1), manifested by Fermi surface reconstruction and band folding. Our results suggest that Fermi surface nesting drives the formation of antiferromagnetic order in CePd5Al2., Comment: 6 pages,3 figure

We report on the synthesis of LiCrTe$_2$ single crystals and on their anisotropic magnetic properties. We have obtained these single crystals by employing a Te/Li-flux synthesis method. We find LiCrTe$_2$ to crystallize in a TlCdS$_2$ -type structure with cell parameters of $a$ = 3.9512(5) \r{A} and $c$ = 6.6196(7) \r{A} at $T$ = 175 K. The content of lithium in these crystals was determined to be near stoichiometric by means of neutron diffraction. We find a pronounced magnetic transition at $T^{\rm ab}_{\rm N}$ = 144 K and $T^{\rm c}_{\rm N}$ = 148 K, respectively. These transition temperatures are substantially higher than earlier reports on polycrystalline samples. We have performed neutron powder diffraction measurements that reveal that the long-range low-temperature magnetic structure of single crystalline LiCrTe$_2$ is an A-type antiferromagnetic (AFM) structure. Our DFT calculations are in good agreement with these experimental observations. We find the system to be easy axis with moments oriented along the $c$-direction experimentally as well as in our calculations. Thereby, the magnetic Hamiltonian can be written as $H = H_{\rm Heisenberg} + \sum_i K_c (S_i^z)^2$ with $K_c=-0.34K$ (where $|S^z|=\frac{3}{2}$). We find LiCrTe$_2$ to be highly anisotropic, with a pronounced metamagnetic transition for $H \perp ab$ with a critical field of $\mu H_{MM}$(5 K) $\approx$ 2.5 T. Using detailed orientation-dependent magnetization measurements, we have determined the magnetic phase diagram of this material. Our findings suggest that LiCrTe$_2$ is a promising material for exploring the interplay between crystal structure and magnetism, and could have potential applications in spin-based 2D devices.

This paper reports the first experimental observation of phonons and their softening on single crystalline LaPt$_2$Si$_2$ via inelastic neutron scattering. From the temperature dependence of the phonon frequency in close proximity to the charge-density wave (CDW) $q$-vector, we obtain a CDW transition temperature of T$_{CDW}$ = 230 K and a critical exponent $\beta$ = 0.28 $\pm$ 0.03. This value is suggestive of a non-conventional critical behavior for the CDW phase transition in LaPt$_2$Si$_2$, compatible with a scenario of CDW discommensuration (DC). The DC would be caused by the existence of two CDWs in this material, propagating separately in the non equivalent (Si1-Pt2-Si1) and (Pt1-Si2-Pt1) layers respectively, with transition temperatures T$_{CDW-1}$ = 230 K and T$_{CDW-2}$ = 110 K. A strong $q$-dependence of the electron-phonon coupling has been identified as the driving mechanism for the CDW transition at T$_{CDW-1}$ = 230 K while a CDW with 3-dimensional character, and Fermi surface quasi-nesting as a driving mechanism, is suggested for the transition at T$_{CDW-2}$ = 110 K. Our results clarify some aspects of the CDW transition in LaPt$_2$Si$_2$, which have been so far misinterpreted by both theoretical predictions and experimental observations, and give direct insight into its actual temperature dependence.

A Muon Spin Rotation ($\mu$+SR) study was conducted to investigate the magnetic properties of SrCu2(BO3)2 (SCBO) as a function of temperature/pressure. Measurements in zero field and transverse field confirm the absence of long range magnetic order at high pressures and low temperatures. These measurements suggest changes in the Cu spin fluctuations characteristics above 21 kbar, consistent with the formation of a plaquette phase as previously suggested by inelastic neutron scattering measurements. SCBO is the only known realisation of the Shatry-Sutherland model, thus the ground state mediating the dimer and antiferromagnetic phase is likekly to be a plaquette state.

LiFePO$_4$ (LFPO) is an archetypical and well-known cathode material for rechargeable Li-ion batteries. However, its quasi-one-dimensional (Q1D) structure along with the Fe ions, LFPO also displays interesting low-temperature magnetic properties. Our team has previously utilized the muon spin rotation ($\mu^+$SR) technique to investigate both magnetic spin order as well as Li-ion diffusion in LFPO. In this initial study we extend our investigation and make use of high-pressure $\mu^+$SR to investigate effects on the low-$T$ magnetic order. Contrary to theoretical predictions we find that the magnetic ordering temperature as well as the ordered magnetic moment increase at high pressure (compressive strain)., Comment: 8 pages, 6 figures, submitted as a part of the International Conference on Muon Spin Rotation, Relaxation and Resonance 2022. Accepted Dec 2022

The mixed valence Cr compound NaCr$_2$O$_4$, synthesized using a high-pressure technique, offers a unique playground for investigating unconventional physical properties in condensed matter. In the present study, muon spin rotation/relaxation ($\mu^+$SR) and high-resolution neutron powder diffraction (NPD) measurements were carried out to clarify the true magnetic ground state of this interesting compound. Our detailed study brings new insight, allowing us to confirm the existence of a commensurate antiferromagnetic order (C-AFM) and to extract its ordered Cr moment $\mu^{\rm C}_{\rm Cr}=(4.30\pm0.01)\mu_B$. Such a value of the ordered moment is in fact compatible with the existence of high-spin Cr sites. Further, the value of the canting angle of the Cr spin axial vector is refined as $\theta_{\rm c}=(8.8\pm0.5)^{\circ}$. Employing high-quality samples in combination with time-of-flight NPD, a novel magnetic supercell was also revealed. Such supercell display an incommensurate (IC)-AFM propagation vector (0~0~${\textstyle \frac{1}{2}-}\delta$), having an ordered moment $\mu^{\rm IC}_{\rm Cr}=(2.20\pm0.03)\mu_B$. It is suggested that the C-AFM and IC-AFM modulations are due to itinerant and localized contributions to the magnetic moment, respectively. Finally, the direct measurement of the magnetic order parameter provided a value of the critical exponent $\beta = 0.245 \approx \frac{1}{4}$, suggesting a non conventional critical behavior for the magnetic phase transition in NaCr$_2$O$_4$.

In this work we present systematic set of measurements carried out by muon spin rotation/relaxation ($\mu^+$SR) and neutron powder diffraction (NPD) on the solid solution Na$_{\rm x}$Ca$_{1- \rm x}$Cr$_2$O$_4$. This study investigates Na-ion dynamics in the quasi-1D (Q1D) diffusion channels created by the honeycomb-like arrangement of CrO$_6$ octahedra, in the presence of defects introduced by Ca doping. With increasing Ca content, the size of the diffusion channels is enlarged, however, this effect does not enhance the Na ion mobility. Instead the overall diffusivity is hampered by the local defects and the Na hopping probability is lowered. The diffusion mechanism in Na$_{\rm x}$Ca$_{1- \rm x}$Cr$_2$O$_4$ was found to be interstitial and the activation energy as well as diffusion coefficient were determined for all the members of the solid solution.

The quasi-2D Pt-based rare earth intermetallic material LaPt$_2$Si$_2$ has attracted attention as it exhibits strong interplay between charge density wave (CDW) and and superconductivity (SC). However, the most of the results reported on this material come from theoretical calculations, preliminary bulk investigations and powder samples, which makes it difficult to uniquely determine the temperature evolution of its crystal structure and, consequently, of its CDW transition. Therefore, the published literature around LaPt$_2$Si$_2$ is often controversial. In this paper, we clarify the complex evolution of the crystal structure, and the temperature dependence of the development of density wave transitions, in good quality LaPt$_2$Si$_2$ single crystals, with high resolution synchrotron X-ray diffraction data. According to our findings, on cooling from room temperature LaPt$_2$Si$_2$ undergoes a series of subtle structural transitions which can be summarised as follows: second order commensurate tetragonal ($P4/nmm$)-to-incommensurate structure followed by a first order incommensurate-to-commensurate orthorhombic ($Pmmn$) transition and then a first order commensurate orthorhombic ($Pmmn$)-to-commensurate tetragonal ($P4/nmm$). The structural transitions are accompanied by both incommensurate and commensurate superstructural distortions of the lattice. The observed behavior is compatible with discommensuration of the CDW in this material.

The van der Waals ferromagnet (FM), VI$_3$, was studied by muon spin relaxation ($\mu^+$SR) and first principle calculations based on density functional theory (DFT). Temperature dependent zero field muon spin relaxation ($\mu^+$SR) measurements confirm the onset of long range FM order and the time spectra exhibits clear muon spin precession frequencies for $T

For quantum systems or materials, a common procedure for probing their behaviour is to tune electronic/magnetic properties using external parameters, e.g. temperature, magnetic field or pressure. Pressure application as an external stimuli is a widely used tool, where the sample in question is inserted into a pressure cell providing a hydrostatic pressure condition. Such device causes some practical problems when using in Muon Spin Rotation/Relaxation ($\mu^+$SR) experiments as a large proportion of the muons will be implanted in the pressure cell rather than in the sample, resulting in a higher background signal. This issue gets further amplified when the temperature dependent response from the sample is much smaller than that of the pressure cell,which may cause the sample response to be lost in the background and cause difficulties in aligning the sample within the beam. To tackle this issue, we have used pySRIM to construct a practical and helpful simulation tool for calculating muon stopping fractions, specifically for the pressure cell setup at the $\mu$E1 beamline using the GPD spectrometer at the Paul Scherrer Institute, with the use of TRIM simulations. The program is used to estimate the number of muon stopping in both the sample and the pressure cell at a given momentum. The simulation tool is programmed into a GUI, making it accessible to user to approximate prior to their experiments at GPD what fractions will belong to the sample and the pressure cell in their fitting procedure., Comment: 8 Pages, 3 Figures, Conference proceedings for 15th international conference on muon spin rotation, relaxation and resonance

Rhenium oxides belonging to the family $A$ReO$_4$ where $A$ is a metal cation, exhibit interesting electronic and magnetic properties. In this study we have utilized the muon spin rotation/relaxation ($\mu^+$SR) technique to study the magnetic properties of the MgReO$_4$ compound. To the best of our knowledge, this is the first investigation reported on this interesting material, that is stabilized in a wolframite crystal structure using a special high-pressure synthesis technique. Bulk magnetic studies show the onset of an antiferromagnetic (AF) long range order, or a possible singlet spin state at $T_{\rm C1}\approx90$~K, with a subtle second high-temperature transition at $T_{\rm C2}\approx280$~K. Both transitions are also confirmed by heat capacity ($C_p$) measurements. From our $\mu^+$SR measurements, it is clear that the sample enters an AF order below $T_{\rm C1}=T_{\rm N}\approx85$~K. We find no evidence of magnetic signal above $T_{\rm N}$, which indicates that $T_{\rm C2}$ is likely linked to a structural transition. Further, via sensitive zero field (ZF) $\mu^+$SR measurements we find evidence of a spin reorientation at $T_{\rm Cant}\approx65$~K. This points towards a transition from a collinear AF into a canted AF order at low temperature, which is proposed to be driven by competing magnetic interactions.

Real-world topological semimetals typically exhibit Dirac and Weyl nodes that coexist with trivial Fermi pockets. This tends to mask the physics of the relativistic quasiparticles. Using the example of ZrTe5, we show that strain provides a powerful tool for in-situ tuning of the band structure such that all trivial pockets are pushed far away from the Fermi energy, but only for a certain range of Van der Waals gaps. Our results naturally reconcile contradicting reports on the presence or absence of additional pockets in ZrTe$_5$, and provide a clear map of where to find a pure three-dimensional Dirac semimetallic phase in the structural parameter space of the material., Comment: 17 pages

X-ray absorption (XAS) and Resonant Inelastic X-ray Scattering (RIXS) spectra of LaPt$_2$Si$_2$ single crystal at the Si L and La N edges are presented. The data are interpreted in terms of density functional theory, showing that the Si spectra can be described in terms of Si $s$ and $d$ local partial density of states (LPDOS), and the La spectra are due to quasi-atomic local $4f$ excitations. Calculations show that Pt $d$-LPDOS dominates the occupied states, and a sharp localized La $f$ state is found in the unoccupied states, in line with the observations.

The magnetic phase diagram of Sr$_{1-x}$Ca$_x$Co$_2$P$_2$ as a function of hydrostatic pressure and temperature is investigated by means of high pressure muon spin rotation, relaxation and resonance ($\mu^+$SR). The weak pressure dependence for the $x\neq1$ compounds suggests that the rich phase diagram of Sr$_{1-x}$Ca$_x$Co$_2$P$_2$ as a function of $x$ at ambient pressure may not only be attributed to solely chemical pressure effects. The $x=1$ compound on the other hand reveals a high pressure dependence, where the long range magnetic order is fully suppressed at $p_{\rm c2}\approx9.8$~kbar, which seem to be a first order transition. In addition, an intermediate phase consisting of dilute ferromagnetic islands (FMI) is formed above $p_{\rm c1}\approx8$~kbar where they co-exist with a magnetically disordered state. Moreover, such FMI phase seems to consist of an high- (FMI-\textcircled{\small{1}}) and low-temperature (FMI-\textcircled{\small{2}}) region, respectively, separated by a phase boundary at $T_{\rm i}\approx20$~K., Comment: 10 pages, 8 figures

Muon spin spectroscopy ($\mu^+$SR) is now an established method to measure atomic scale diffusion coefficients of ions in oxides. This is achieved via the ion hopping rate, which causes periodic change in the local magnetic field at the muon site(s). We present here the first systematic study on a single crystalline sample. The highly anisotropic diffusion of Li-ions in the battery cathode material LiFePO$_4$, combined with the extensive investigation of this material with $\mu^+$SR and other techniques make it a perfect model compound for this study. With this experiment we can confirm that Li diffusion in the bulk LiFePO$_4$ is measurable with $\mu^+$SR. Hence, surface/interface effects, which might play a crucial role in case of powders/nano crystals, are less significant for macroscopic single crystals where bulk diffusion is in fact present. We observe that the internal magnetic field fluctuations caused by the diffusing Li-ions are different depending on the crystal orientation. This is not obviously expected based on theoretical considerations. Such fluctuation rates were used to estimate the diffusion coefficient, which agrees well with values estimated by first principle calculations considering anisotropic diffusion., Comment: 7 pages, 4 figures

The magnetic nature of low dimensional compound, CrCl$_3$, was investigated by muon spin rotation, relaxation and resonance ($\mu^+$SR). The $\mu^+$SR measurements revealed three distinct phases as a function of temperature: an antiferromagnetic state (AF) for $T\leq T_{\rm N}=14.32(6)$~K, a ferromagnetic short range ordered state (FM-SRO) for $T_{\rm N}

Quantum spin liquid is an elusive state that display strong many-body entanglement with potential applications in future quantum computing. This study reports muon spin relaxation ($\mu^+$SR) measurements on a novel high-pressure synthesized material, the Hollandite K$_{2}$V$_8$O$_{16}$. In this quasi-one-dimensional compound, charge ordering (CO) at $T_{\rm MIT}\approx160$~K effectively isolates half of the vanadium chains and model-like Heisenberg spin-1/2 chains are realized. Our zero field $\mu^+$SR measurements show exponential like relaxation down to the lowest temperature $T=100$~mK and the absence of long range ordering is confirmed. The relaxation rate is found to be temperature independent below $T_{\rm QSL}\approx2$~K and measurements in longitudinal field confirms a highly dynamic ground state. These results represents the first confirmation of quantum spin liquid (QSL) behavior within the Hollandite family, stabilized by the CO. Finally, the presence of strong local electron correlation and one dimensional Fermi surface suggest this QSL to be a gapless Tomonaga-Luttinger liquid (TLL), which here uniquely presents itself in a stoichiometric compound under zero applied magnetic field and at ambient pressure., Comment: 5 pages, 5 figures

The magnetism of double perovskites is a complex phenomenon, determined from intra- or interatomic magnetic moment interactions, and strongly influenced by geometry. We take advantage of the complementary length and time scales of the muon spin rotation, relaxation and resonance ($\mu^+$SR) microscopic technique and bulk AC/DC magnetic susceptibility measurements to study the magnetic phases of the LaCaNiReO$_6$ double perovskite. As a result we are able to discern and report a newly found dynamic phase transition and the formation of magnetic domains below and above the known magnetic transition of this compound at T$_N$ = 103 K. $\mu^+$SR, serving as a local probe at crystallographic interstitial sites, reveals a transition from a metastable ferrimagnetic ordering below T = 103 K to a stable one below T = 30 K. The fast and slow collective dynamic state of this system are investigated. Between 103 K < T < 230 K, the following two magnetic environments appear, a dense spin region and a static-dilute spin region. The paramagnetic state is obtained only above T > 270 K. An evolution of the interaction between Ni and Re magnetic sublattices in this geometrically frustrated fcc perovskite structure, is revealed as a function of temperature and magnetic field, through the critical behaviour and thermal evolution of microscopic and macroscopic physical quantities.

We systemically investigate the nature of Ce 4f electrons in structurally layered heavy-fermion compounds CcmMnIn3m+2n (with M =Co, Rh, Ir, and Pt, m=l, 2, n=0 - 2), at low temperature using on-resonance angle-resolved photoemission spectroscopy. Three heavy quasiparticle bands f^0, f^1_7/2 and f^1_5/2 are observed in all compounds, but their intensities and energy locations vary greatly with materials. The strong f^0 states imply that the localized electron behavior dominates the Ce 4f states. The Ce 4f electrons are partially hybridized with the conduction electrons, making them have the dual nature of localization and itinerant. Our quantitative comparison reveals that the f^1_5/2 / f^0 intensity ratio is more suitable to reflect the 4f-state hybridization strength., Comment: 7 pages, 4 figures

The ferromagnetic (FM) nature of the metallic LaCo$_2$P$_2$ was investigated with the positive muon spin rotation, relaxation and resonance ($\mu^+$SR) technique. Transverse and zero field $\mu^+$SR measurements revealed that the compound enters a long range FM ground state at $T_{\rm C}=130.91(65)$~K, consistent with previous studies. Based on the reported FM structure, the internal magnetic field was computed at the muon sites, which were predicted with first principles calculations. The computed result agree well with the experimental data. Moreover, although LaCo$_2$P$_2$ is a paramagnet at higher temperatures $T>160$~K, it enters a short range ordered (SRO) magnetic phase for $T_{\rm C}

We report on the phase formation and the superconducting properties in the NbS$_2$ system. Specifically, we have performed a series of standardized solid-state syntheses in this system, which allow us to establish a comprehensive synthesis map for the formation of the two polytypes 2H-NbS$_2$ and 3R-NbS$_2$, respectively. We show that the identification of two polytypes by means of X-ray diffraction is not always unambiguous. Our physical property measurements on a phase-pure sample of 3R-NbS$_2$, on a phase-pure sample of 2H-NbS$_2$, and a mixed phase sample confirm earlier reports that 2H-NbS$_2$ is a bulk superconductor and that 3R-NbS$_2$ is not a superconductor above $T =$ 1.75 K. Our results clearly show that specific heat measurements, as true bulk measurements, are crucial for the identification of superconducting materials in this and related systems. Our results indicate that for the investigation of van-der-Waals materials great care has to be taken on choosing the synthesis conditions for obtaining phase pure samples., Comment: https://pubs.rsc.org/en/content/articlelanding/2021/dt/d0dt03636f#!divAbstract

We report a muon spin rotation ($\mu^{+}$SR) study of the magnetic properties of the double perovskite compound LaSrNiReO$_{6}$. Using the unique length and time scales of the $\mu^{+}$SR technique, we successfully clarify the magnetic ground state of LaSrNiReO$_{6}$, which was previously deemed as a spin glass state. Instead, our $\mu^{+}$SR results point towards a long-range dynamically ordered ground state below $T_{\rm C}= 23$ K, for which a static limit is foreseen at $T=0$. Furthermore, between 23 K$250$ K) state. Our results reveal how two separate, yet intertwined magnetic lattices interact within the unique double perovskite structure and the importance of using complementary experimental techniques to obtain a complete understanding of the microscopic magnetic properties of complex materials., Comment: 11 pages (with references), 11 figures

Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy independence. However, the scarcity of viable positive electrode materials remains a huge impediment to the actualization of this technology. In this paper, we explore honeycomb layered oxides adopting the composition Na$_2$Ni$_{2-x}$Co$_x$TeO$_6$ ($x = 0, 0.25$ and $0.50$) as feasible positive electrode (cathode) materials for rechargeable sodium batteries at both room- and elevated temperatures using ionic liquids. Through standard galvanostatic assessments and analyses we demonstrate that substitution of nickel with cobalt in Na$_2$Ni$_2$TeO$_6$ leads to an increase in the discharge voltage to nearly $4$ V (versus Na$^+$ / Na) for the Na$_2$Ni$_{2-x}$Co$_x$TeO$_6$ family of honeycomb layered oxide materials, which surpasses the attained average voltages for most layered oxide positive electrode materials that facilitate Na-ion desertion. We also verify the increased kinetics within the Na$_2$Ni$_{2-x}$Co$_x$TeO$_6$ honeycomb layered oxides during operations at elevated temperatures which lead to an increase in reversible capacity of the rechargeable Na battery. This study underpins the doping of congener transition metal atoms to the honeycomb structure of Na$_2$Ni$_2$TeO$_6$ in addition to elevated-temperature operation as a judicious route to enhance the electrochemical performance of analogous layered oxides., Comment: 16 pages, 4 figures, 1 cover art (Electronic Supplementary Information: 10 pages, 5 figures, 3 tables)

The advent of nanotechnology has hurtled the discovery and development of nanostructured materials with stellar chemical and physical functionalities in a bid to address issues in energy, environment, telecommunications and healthcare. In this quest, a class of two-dimensional layered materials consisting of alkali or coinage metal atoms sandwiched between slabs exclusively made of transition metal and chalcogen (or pnictogen) atoms arranged in a honeycomb fashion have emerged as materials exhibiting fascinatingly rich crystal chemistry, high-voltage electrochemistry, fast cation diffusion besides playing host to varied exotic electromagnetic and topological phenomena. Currently, with a niche application in energy storage as high-voltage materials, this class of honeycomb layered oxides serves as ideal pedagogical exemplars of the innumerable capabilities of nanomaterials drawing immense interest in multiple fields ranging from materials science, solid-state chemistry, electrochemistry and condensed matter physics. In this review, we delineate the relevant chemistry and physics of honeycomb layered oxides, and discuss their functionalities for tunable electrochemistry, superfast ionic conduction, electromagnetism and topology. Moreover, we elucidate the unexplored albeit vastly promising crystal chemistry space whilst outlining effective ways to identify regions within this compositional space, particularly where interesting electromagnetic and topological properties could be lurking within the aforementioned alkali and coinage-metal honeycomb layered oxide structures. We conclude by pointing towards possible future research directions, particularly the prospective realisation of Kitaev-Heisenberg-Dzyaloshinskii-Moriya interactions with single crystals and Floquet theory in closely-related honeycomb layered oxide materials., Comment: 69 pages, 23 figures, 2 tables, review manuscript, accepted in Chemical Society Reviews (Royal Society of Chemistry) on 18th Dec 2020

We use high-resolution angle-resolved photoemission spectroscopy to investigate the electronic structure of the antiferromagnetic heavy fermion compound CePt2In7, which is a member of the CeIn3-derived heavy fermion material family. Weak hybridization among 4f electron states and conduction bands was identified in CePt2In7 at low temperature much weaker than that in the other heavy fermion compounds like CeIrIn5 and CeRhIn5. The Ce 4f spectrum shows fine structures near the Fermi energy, reflecting the crystal electric field splitting of the 4f^1_5/2 and 4f^1_7/2 states. Also, we find that the Fermi surface has a strongly three-dimensional topology, in agreement with density-functional theory calculations., Comment: 7 pages, 4 figures

This paper is a celebration of the frontiers of science. Goodenough, the maestro who transformed energy usage and technology through the invention of the lithium ion battery, opens the programme, reflecting on the ultimate limits of battery technology. This applied theme continues through the subsequent pieces on energy related topics (the sodium ion battery and artificial fuels, by Mansson) and the ultimate challenge for 3 dimensional printing the eventual production of life, by Atala. A passage by Alexander follows, reflecting on a related issue: How might an artificially produced human being behave? Next comes a consideration of consiousness and free will by Allen and Lidstrom. Further voices and new instruments enter as Bowen, Mauranyapin and Madsen discuss whether dynamical processes of single molecules might be observed in their native state. The exploitation of chaos in science and technology, applications of Bose Einstein condensates and a consideration of the significance of entropy follow in pieces by Reichl, Rasel and Allen, respectively. Katsnelson and Koonin then discuss the potential generalisation of thermodynamic concepts in the context of biological evolution. Entering with the music of the cosmos, Yasskin discusses whether we might be able to observe torsion in the geometry of the universe. The crescendo comes with the crisis of singularities, their nature and whether they can be resolved through quantum effects, in the composition of Coley. The climax is Krenn, Melvin and Zeilinger consideration of how computer code can be autonomously surprising and creative. In a harmonious counterpoint, Yampolskiy concludes that such code is not yet able to take responsibility for coauthoring a paper., Comment: Please send comments and questions to Suzy Lidstrom

The Organic Materials Database (OMDB) is an open database hosting about 22,000 electronic band structures, density of states and other properties for stable and previously synthesized 3-dimensional organic crystals. The web interface of the OMDB offers various search tools for the identification of novel functional materials such as band structure pattern matching and density of states similarity search. In this work the OMDB is extended to include magnetic excitation properties. For inelastic neutron scattering we focus on the dynamical structure factor $S(\mathbf{q},\omega)$ which contains information on the excitation modes of the material. We introduce a new dataset containing atomic magnetic moments and Heisenberg exchange parameters for which we calculate the spin wave spectra and dynamic structure factor with linear spin wave theory and atomistic spin dynamics. We thus develop the materials informatics tools to identify novel functional organic and metalorganic magnets., Comment: 10 pages, 6 figures

Combining inelastic neutron scattering and numerical simulations, we study the quasi-one dimensional Ising anisotropic quantum antiferromagnet \bacovo\ in a longitudinal magnetic field. This material shows a quantum phase transition from a N\'eel ordered phase at zero field to a longitudinal incommensurate spin density wave at a critical magnetic field of 3.8 T. Concomitantly the excitation gap almost closes and a fundamental reconfiguration of the spin dynamics occurs. These experimental results are well described by the universal Tomonaga-Luttinger liquid theory developed for interacting spinless fermions in one dimension. We especially observe the rise of mainly longitudinal excitations, a hallmark of the unconventional low-field regime in Ising-like quantum antiferromagnet chains., Comment: 6 pages, 4 figures; 4 additional pages of supplementary information containing 3 figures

Motivated by the search for design principles of rare-earth-free strong magnets, we present a study of electronic structure and magnetic properties of the ferromagnetic metal Fe3GeTe2 within local density approximation (LDA) of the density functional theory, and its combination with dynamical mean-field theory (DMFT). For comparison to these calculations, we have measured magnetic and thermodynamic properties as well as X-ray magnetic circular dichroism and the photoemission spectrum of single crystal Fe3GeTe2. We find that the experimentally determined Sommerfeld coefficient is enhanced by an order of magnitude with respect to the LDA value. This enhancement can be partially explained by LDA+DMFT. In addition, the inclusion of dynamical electronic correlation effects provides the experimentally observed magnetic moments, and the spectral density is in better agreement with photoemission data. These results establish the importance of electronic correlations in this ferromagnet., Comment: 6 pages, 5 eps embedded eps figures. Physical Review B, accepted version