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NaOsO3 hosts a rare manifestation of a metal-insulator transition driven by magnetic correlations, placing the magnetic exchange interactions in a central role. We use resonant inelastic x-ray scattering to directly probe these magnetic exchange interactio ...
High-resolution powder x-ray diffraction and single-crystal neutron diffraction were used to investigate the crystal structure and magnetic ordering of the compound Pr1-xCax VO3 (0
We study the structural evolution of Sr3Ir2O7 as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from tetragonal to monoclinic symme ...
We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...
Mobile charged defects, accumulated in the domain-wall region to screen polarization charges, have been proposed as the origin of the electrical conductivity at domain walls in ferroelectric materials. Despite theoretical and experimental efforts, this sce ...
In Ti-intercalated self-doped 1T-TiSe2 crystals, the charge density wave (CDW) superstructure induces two nonequivalent sites for Ti dopants. Recently, it has been shown that increasing Ti doping dramatically influences the CDW by breaking it into phase-sh ...
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...
The majority of interactions in solids strongly depend on the interatomic distances. The application of pressure changes the lattice parameters and modifies the electronic and the phononic energy spectra of a material avoiding some of the undesirable effec ...
We present a detailed study of the electrical transport properties of a recently discovered iron-based superconductor: Sm4Fe2As2Te0.72O2.8F1.2. We followed the temperature dependence of the upper critical field by resistivity measurement of single crystals ...
Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. While the total electrical and thermal conductivity have been extensively inv ...
