Related papers: Electron correlations in cubic paramagnetic perovs…
$SrVO_3$ (SVO), a model correlated metal and a promising transparent conducting oxide, develops a several-nanometer-thick near-surface region (NSR), rich in $V^{5+}$ species under ambient conditions. This oxidized layer obscures the…
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…
Layered perovskite iridates realize a rare class of Mott insulators that are predicted to be strongly spin-orbit coupled analogues of the parent state of cuprate high-temperature superconductors. Recent discoveries of pseudogap, magnetic…
Simple general formula describing the p-V-T relationships of elastic solids is derived from theoretical considerations. The new EoS was tested to experiments of perovskite 0-109 GPa and 293-2000 K. The parameters providing the best fit are:…
Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
We use neutron scattering to study the spin and charge/orbital ordering (CO-OO) in the nearly half-doped perovskite manganite $Pr_{0.55}(Ca_{0.8}Sr_{0.2})_{0.45}MnO_3$ (PCSMO). On cooling from room temperature, PCSMO first enters into a…
We develop an interpolating self-energy approach to the correlated Kondo-lattice model. The correlation of the band electrons is taken into account by a Hubbard interaction. The method is based on a self-energy ansatz, the structure of…
We report on near normal far- and mid-infrared emission and reflectivity of NdMnO3 perovskite from room temperature to sample decomposition above 1800 K. At 300 K the number infrared active phonons is in close agreement with the 25…
The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…
In attempt to explore half-metallic properties of the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g-states of these compounds. All parameters of such…
We present an analysis of the electronic structure of perovskite-related iridates, 5d electron compounds where a subtle interplay between spin-orbit coupling, tetragonal distortions and electron correlations determines the electronic…
We theoretically investigate magnetic properties of Sr$_2$TcO$_4$, a 4d transition-metal layered perovskite of the K$_2$NiF$_4$-type with half-filled t$_{2g}$ states. The effect of local Coulomb repulsion between the t$_{2g}$ orbitals is…
Oxides with perovskite-based structures have been known as essential materials for fascinating phenomena such as high-temperature and unconventional superconductivity. Discoveries of these oxide superconductors have driven the science…
We present a detailed calculation of the electronic structure of SrVO$_{3}$ based on the GW+DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as…
We report x-ray scattering studies of broad peaks located at a (0.5 0 0)/(0 0.5 0)-type wavevector in the paramagnetic insulating phases of La_{0.7}Ca_{0.3}MnO_{3} and Pr_{0.7}Ca_{0.3}MnO_{3}. We interpret the scattering in terms of…
We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear…
Analogs of the high-T$_c$ cuprates have been long sought after in transition metal oxides. Due to the strong spin-orbit coupling (SOC), the $5d$ perovskite iridates Sr$_2$IrO$_4$ exhibit a low-energy electronic structure remarkably similar…
Due to their well-suited optoelectronic properties, metal halide perovskites are emerging semiconductor materials with potential applications in solar cells, detectors, and light-emitting diodes. Beyond the traditional 3D perovskites,…
Compounds having an odd number of electrons with the same orbital character in occupied and unoccupied band edge states would be expected to have band degeneracy at the Fermi energy, making such reference system metals. Yet, many ABO3 oxide…