Related papers: Comparative study of correlation effects in CaVO3 …
We report on a metal-insulator transition in the LaAlO3-SrTiO3 interface electron system, of which the carrier density is tuned by an electric gate field. Below a critical carrier density n_c ranging from 0.5-1.5 * 10^13/cm^2, LaAlO3-SrTiO3…
Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…
The electrical and structural characteristics of SmTiO3/SrTiO3/SmTiO3 and GdTiO3/SrTiO3/GdTiO3 heterostructures are compared. Both types of structures contain narrow SrTiO3 quantum wells, which accommodate a confined, high-density electron…
We have measured soft x-ray photoemission and O 1{\it s} x-ray absorption spectra of Ca$_{1-x}$Sr$_x$RuO$_3$ thin films prepared {\it in situ}. The coherent and incoherent parts have been identified in the bulk component of the…
We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…
We derive a general formalism for evaluating the high-frequency limit of the thermoelectric power of strongly correlated materials, which can be straightforwardly implemented in available first principles LDA+DMFT programs. We explore this…
Recent observation of $\sim$ 10 times higher critical temperature in FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk…
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for…
Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…
Dynamical mean-field theory is used to study the three orbital model of the $d^3$ compound SrRu$_2$O$_6$ both with and without explicitly including the O-$p$ states. Depending on the size of the Hund's coupling $J$, at low to intermediate…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
We present an efficient method for incorporating the dynamical effects of the screening of the Hubbard U by electronic degrees of freedom in the solid into the single site dynamical mean field approximation. The formalism is illustrated by…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
Our success in description of recent electron-spin-resonance results on Mott insulator LaCoO3, Phys. Rev. B 67 (2003) 172401, lies in taking into account strong electron correlations among d electrons and the relativistic spin-orbit…
Using a first-principles approach based on density functional theory and dynamical mean field theory, we study the electronic properties of a new candidate polar metal SrEuMo$_2$O$_6$. Its electronic structure shares similarities with…
We present the band structure of CeIr$_3$ superconductor calculated within the dynamical mean field theory (DMFT). Standard GGA and GGA+U methods fail to reproduce the experimental electronic specific heat coefficient $\gamma_{\rm expt.}$…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…
We present a charge self-consistent density functional theory combined with the ghost-rotationally-invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. This method is applied to SrVO$_3$ and NiO, representing…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…