Related papers: Machine Learning the order-disorder Jahn-Teller tr…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
The mixed-valence perovskitelike manganites are characterized by unique interrelation of Jahn-Teller distortions, electric and magnetic properties. The Jahn-Teller distortion follows the Mn(3+)->Mn(4+) charge transfer with some delay. Its…
Self-organization of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion is investigated. In the mean-field approximation without Coulomb interaction, the system displays a…
The mechanism of anomalous superlinear temperature-dependent resistivity, $\rho (T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$…
Ultrashort x-ray pulses can be used to disentangle magnetic and structural dynamics and are accordingly utilized here to study the photoexcitation of NdNiO$_3$ (NNO), a model nickelate exhibiting structural and magnetic dynamics that…
The Jahn-Teller (JT) distortion that can remove electronic degeneracies in partially occupied states and results in systematic atomic displacements is a common underlying feature to many of the intriguing phenomena observed in 3d…
A "minimal model" of the Kondo-lattice type is used to describe a competition between the localization and metallicity in doped manganites and related magnetic oxides with Jahn-Teller ions. It is shown that the number of itinerant charge…
We demonstrate with LSDA+U calculations that x-ray scattering at the K edge of Mn is sensitive to orbital ordering in one energy range and Jahn-Teller distortion in another. Contrary to what is suggested by atomic or cluster models used to…
The classification of structural phase transitions as displacive or order-disorder in character is usually based on spectroscopic data above the transition. We use single crystal x-ray diffraction to investigate structural correlations in…
We study the electronic and magnetic structures of multiferroic CaMn$_7$O$_{12}$ by first-principle calculations, based on the experimentally determined modulated crystal structure. We confirm the presence of a 3$d$ orbital modulation of…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
We study the low-temperature properties of the classical three-dimensional compass or $t_{2g}$ orbital model on simple-cubic lattices by means of comprehensive large-scale Monte Carlo simulations. Our numerical results give evidence for a…
The multi-order Raman scattering is studied up to a fourth order for a detwinned LaMnO_3 crystal. Based on a comprehensive data analysis of the polarisation-dependent Raman spectra, we show that the anomalous features in the multi-order…
We report resonant x-ray scattering studies of charge and orbital order in Pr_{1-x}Ca_{x}MnO_3 with x=0.4 and 0.5. Below the ordering temperature, T_O=245 K, the charge and orbital order intensities follow the same temperature dependence,…
At $T_N\simeq 305~\text{K}$ the layered insulator BaCoS$_2$ transitions to a columnar antiferromagnet that signals non-negligible magnetic frustration despite the relatively high $T_N$, all the more surprising given its quasi…
Two distinct ferromagnetic phases of LaMn$_{0.5}$Co$_{0.5}$O$_{3}$ having monoclinic structure with distinct physical properties have been studied. The ferromagnetic ordering temperature $\textit{T}_{c}$ is found to be different for both…