Related papers: Metal-insulator transition and local-moment collap…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiow\"ustite Fe$_{1-x}$Mg$_x$O with $x$ in the range between 0$-$0.875 using a fully charge self-consistent implementation of the density…
We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…
We compute the electronic structure, spin and charge state of Fe ions, and structural phase stability of paramagnetic CaFeO$_3$ under pressure using a fully self-consistent in charge density DFT+dynamical mean-field theory method. We show…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
Motivated by pressure experiments on FeAs-122 superconductors, we propose a scenario based on local-moment physics to explain the simultaneous disappearance of magnetism, reduction of the unit cell volume, and decrease in resistivity. In…
We perform a comprehensive theoretical study of the pressure-induced evolution of the electronic structure, magnetic state, and phase stability of the late transition metal monoxides MnO, FeO, CoO, and NiO using a fully charge…
The metal-insulator and spin state transitions of CoO under high pressure are studied by using density functional theory combined with dynamical mean-field theory. Our calculations predict that the metal-insulator transition in CoO is a…
We report x-ray diffraction and emission spectroscopy of FeO under laser-driven shock compression between 31-199 GPa. FeO retains the B1 (rocksalt) structure along the Hugoniot to the melt boundary at 191 GPa. While the phase and volume are…
The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is…
Spin crossover plays a central role in the structural instability, net magnetic moment modification, metallization, and even in superconductivity in corresponding materials. Most reports on the pressure-induced spin crossover with a large…
The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus…
Mott insulators with a half-filled band of electrons on the triangular lattice have been recently studied in a variety of organic compounds. All of these compounds undergo transitions to metallic/superconducting states under moderate…
The accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation of state, and lattice strain, as functions of the Coulomb…
Fe-bearing MgO [(Mg$_{1-x}$Fe$_x$)O] is considered a major constituent of terrestrial exoplanets. Crystallizing in the B1 structure in the Earth's lower mantle, (Mg$_{1-x}$Fe$_x$)O undergoes a high-spin ($S=2$) to low-spin ($S=0$)…
The first-order metal-insulator transition (MIT) in paramagnetic $V_{2}O_{3}$ is studied within the ab-initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
The results of magnetic and spectral properties calculation for paramagnetic phase of ferropericlase (Fe$_{1/4}$Mg$_{3/4}$)O at ambient and high pressures are reported. Calculations were performed by combined Local Density Approximation +…
We have investigated the effect of pressure on the electronic, magnetic, and structural properties on a single crystal of conducting, ferromagnet (T$_{C}$=157K) La$_{0.82}$Sr$_{0.18}$CoO$_{3}$ located near the boundary of the…
This Letter uses density functional, dynamical mean field, and Landau-theory methods to elucidate the interplay of electronic and structural energetics in the Mott metal-insulator transition. A Landau-theory free energy is presented that…