Related papers: Electron correlations in cubic paramagnetic perovs…
The solid-solution SrRu$_{1-x}$Rh$_x$O$_3$ ($0\le x \le1$) is a variable-electron-configuration system forming in the nearly-cubic-perovskite basis, ranging from the ferromagnetic 4$d^4$ to the enhanced paramagnetic 4$d^5$. Polycrystalline…
Perovskite SrIrO3 has long been proposed as an exotic semimetal induced by the interplay between the spin-orbit coupling and electron correlations. However, its low-lying electronic structure is still lacking. We synthesize high-quality…
We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the…
An earlier analysis of manganese oxides in various charge states indicated that free-atom term values and universal coupling gave a reasonable account of the cohesion. This approach is here extended to LaxSr(1-x)MnO3 in a perovskite…
There has been a rapidly growing interest on the interplay between spin-orbit coupling (SOC) and Hubbard interaction U in correlated materials. A current consensus is that the stronger the SOC, the smaller is the critical interaction Uc…
The doping and temperature dependent optical conductivity spectra of the quasi-two-dimensional Ca_{2-x}Sr_xRuO_4 (0.0=<x=<2.0) system were investigated. In the Mott insulating state, two electron correlation-induced peaks were observed…
Perovskite photoelectrodes are being extensively studied in search for photocatalytic materials that can produce hydrogen through water splitting. The solar-to-hydrogen efficiency of these materials is critically dependent on the…
Internal photoemission spectroscopy was used to determine the Schottky barrier height in rectifying SrRuO3/Nb-doped SrTiO3 junctions for 0.01 wt % and 0.5 wt % Nb concentrations. Good agreement was obtained with the barrier height deduced…
The Mott-insulating distorted perovskite SmTiO$_3$, doped with a single SrO layer in a quantum-well architecture is studied by the combination of density functional theory with dynamical mean-field theory. A rich correlated electronic…
The magnetic properties of (Ca,Sr)RuO_3 and Sr_2YRuO_6 are studied within the context of band structure based Stoner theory. LSDA calculations without recourse to strong correlation effects yield the correct magnetic behavior and order in…
Sr$_{2}$IrO$_{4}$ has often been described via a simple, one-band pseudo-spin 1/2 model, subject to electron-electron interactions, on a square lattice, fostering analogies with cuprate superconductors, believed to be well described by a…
We investigate the electronic and magnetic structures and the character and direction of spin and orbital moments of the recently synthesized quadruple perovskite cobaltovanadate CaCo3V4O12 using a selection of methods from density…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…
Single crystals of the perovskite-type $3d^{1}$ metallic alloy system Ca$_{1-x}$Sr$_x$VO$_3$ were synthesized in order to investigate metallic properties near the Mott transition. The substitution of a Ca$^{2+}$ ion for a Sr$^{2+}$ ion…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
We employ first-principles density-functional theory, to perform a comparative investigation of the effect of the spin-orbit coupling (SOC) on the electronic and magnetic properties of three experimentally synthesized and characterized…
We report a x-ray resonant diffraction study of the perovskite Pr0.6Ca0.4MnO3. At the Mn K-edge, this technique is sensitive to details of the electronic structure of the Mn atoms. We discuss the resonant x-ray spectra measured above and…
Doping the distorted-perovskite Mott insulators LaTiO$_3$ and GdTiO$_3$ with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge…
The five-band Hubbard model for a $d$ band with one electron per site is a model which has very interesting properties when the relevant ions are located at sites with high (e. g. cubic) symmetry. In that case, if the crystal field…