Related papers: Comparative study of correlation effects in CaVO3 …

A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO$_3$, LaTiO$_3$ and LaVO$_3$. We show that DFT+DMFT in conjunction with the standard fully localized-limit (FLL) double-counting predicts…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…

We report calculations of the electronic structure of FeO in the LDA and LDA+U approximation with and without rhombohedral distortion. In both cases LDA renders an antiferromagnetic metal, and LDA+U opens a Hubbard gap. However, the…

The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…

The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…

The electronic structure of the new superconducting material LaNiPO experimentally probed by soft X-ray spectroscopy and theoretically calculated by the combination of local density approximation with Dynamical Mean-Field Theory (LDA+DMFT)…

Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…

The spectral properties of La$_{1-x}$Sr$_{x}$TiO$_{3}$, a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band…

We perform a systematic {\it ab initio} study of the electronic structure of Sr(V,Mo,Mn)O$_3$ perovskites, using the parameter-free $GW$+EDMFT method. This approach self-consistently calculates effective interaction parameters, taking into…

Understanding of the metal-insulator transition (MIT) in correlated transition-metal oxides is a fascinating topic in condensed matter physics and a precise control of such transitions plays a key role in developing novel electronic…

Employing a first-principles and model Hamiltonian approach, we work out the electronic properties of polar-polar LaVO$_3$/KTaO$_3$ (LVO/KTO, 001) heterostrctures, with up to six layers of KTO and five layers of LVO. Our analyses indicate…

The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…

This paper constructs the mapping relation from density of states (DOS) to UV-vis spectra by using an ab initio perspective. Taking BiOIO3 semiconductor photocatalyst as an example, the experimental verification was also carried out. The…

It is shown that LaTiO_3 in superlattices with SrTiO_3 is not a Mott insulator but a strongly correlated metal. The tetragonal lattice geometry imposed by the SrTiO_3 substrate leads to an increase of the Ti 3d t2g band width and a reversal…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…

Oxide heterostructures and superlattices have attracted a great deal of attention in recent years owing to the rich exotic properties encountered at their interfaces. We focus on the potential of tunable correlated oxides by investigating…

The densities of the valence and conduction band electronic states of the newly discovered layered superconductors LaOFeAs, LaO$_{0.87}$F$_{0.13}$FeAs (Tc=26 K), SmO$_{0.95}$F$_{0.05}$FeAs and SmO$_{0.85}$F$_{0.15}$FeAs (Tc=43 K) are…

The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat…