Related papers: Electronic structure of PrCoO_3 and its temperatur…

We use a combination of dynamical mean-field model calculations and LDA+U material specific calculations to investigate the low temperature phase transition in the compounds from the (Pr$_{1-y}$R$_y$)$_x$Ca$_{1-x}$CoO$_3$ (R=Nd, Sm, Eu, Gd,…

The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin exchange interactions in CuO are neither fully one-dimensional…

Recently, perovskite related BaPbO$_3$ has attracted attention due to its hidden topological properties and, moreover, has been used as a thin layer in heterostructures to induce two-dimensional superconductivity. Here we investigate the…

We present calculations for the temperature-dependent electronic structure of bulk ferromagnetic EuO based on a parametrization of the d-f model Hamiltonian using results of first-principles TB-LMTO band structure calculations. The…

The spin state transition in LaCoO$_3$ has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge self-consistent Density Functional Theory + Embedded…

Electron correlation strength is predicted to be weak in 5d transition metal oxides and hence, various anomalous electronic properties observed in these systems are often attributed to the large spin-orbit interaction strength. Employing…

We present measurements of the magnetic susceptibility and of the thermal expansion of a LaCoO$_3$ single crystal. Both quantities show a strongly anomalous temperature dependence. Our data are consistently described in terms of a…

The temperature ($T$) dependence of the optical conductivity spectra $\sigma(\omega)$ of a single crystal SrRuO$_3$ thin film is studied over a $T$ range from 5 to 450 K. We observed significant $T$ dependence of the spectral weights of the…

X-ray photoemission spectroscopy measurements were performed on thin-film samples of rutile Ti_{1-x}Co_{x}O_{2-delta} to reveal the electronic structure. The Co 2p core level spectra indicate that the Co ions take the high-spin Co 2+…

We investigate the electronic structure of FeTe(0.6)Se(0.4) employing high resolution photoemission spectroscopy and ab initio band structure calculations. Fe 2p core level and the valence band spectra exhibit signature of strong electron…

The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…

We argue that in LaCoO3 exists the fine electronic structure associated with the atomic-like states of the Co3+ ions and caused by the crystal-field and intra-atomic spin-orbit interactions. This low-energy fine electronic structure has to…

The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…

Thin films of VO$_2$ on different substrates, Al$_2$O$_3$ and SiO$_2$/Si, have been prepared and characterized from room temperature up to 360 K. From the band structure in the rutile metallic phase and in the monoclinic insulating phase…

The electronic structure of the perovskite La$_{1-x}$Sr$_x$CoO$_3$ has been obtained as a function of Sr substitution and volume from a series of generalized-gradient-corrected, full-potential, spin-density-functional band structure…

We investigate the evolution of the electronic structure in SrRu_(1-x)Ti_xO_3 as a function of x using high resolution photoemission spectroscopy, where SrRuO3 is a weakly correlated metal and SrTiO3 is a band insulator. The surface spectra…

We report a fully {\it ab-initio} calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap…

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 investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…

CoO has an odd number of electrons in its unit cell, and therefore is expected to be metallic. Yet, CoO is strongly insulating owing to significant electronic correlations, thus classifying it as a Mott insulator. We investigate the…