Related papers: Insulating gap in FeO: correlations and covalency
The filling-controlled metal-insulator transition (MIT) in a two-dimensional Mott-Hubbard system La1.17-xPbxVS3.17 has been studied by photoemission spectroscopy. With Pb substitution x, chemical potential mu abruptly jumps by ~ 0.07 eV…
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…
Gap opening remains elusive in copper chalcogenides (Cu$_{2}X$, $X$ = S, Se and Te), not least because Hubbard + $U$, hybrid functional and ${GW}$ methods have also failed. In this work, we elucidate that their failure originates from a…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study…
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in…
The effect of on-site electron-electron repulsion $U$ in a band insulator is explored for a bilayer Hubbard Hamiltonian with opposite sign hopping in the two sheets. The ground state phase diagram is determined at half-filling in the plane…
LiCrO2 is a 2D triangular antiferromagnet, isostructural with the common battery material LiCoO2 and a well-known Jahn-Teller antiferromagnet NaNiO2. As opposed to the latter, LiCrO2 exibits antiferromagnetic exchange in Cr planes, which…
We study the problem of designing an artificial Mott insulator in a correlated oxide heterostructure. We consider the extreme limit of quantum confinement based on ionic discontinuity doping, and argue that a unique dimer Mott insulator can…
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)…
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 investigate the role of electron correlation in the electronic structure of honeycomb lattice Li$_2$RuO$_3$ using photoemission spectroscopy and band structure calculations. Monoclinic Li$_2$RuO$_3$ having Ru network as honeycomb lattice…
Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…
We report the formation of a non-magnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO3 and the antiferromagnetic charge transfer insulator LaFeO3. By density functional theory…
Inspired by the experimental findings of an exotic ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$/SrTiO$_3$ superlattices with comparable thicknesses…
We have performed the photoemission and inverse photoemission experiments to elucidate the origin of Mott insulating states in A-site ordered perovskite CaCu$_3$Ti$_4$O$_{12}$ (CCTO). Experimental results have revealed that Cu 3$d$-O 2$p$…
Motivated by studies of coexisting electron correlation and spin-orbit coupling effect in Na$_2$IrO$_3$ and a recent experiment of its 4d analogue Li$_2$RhO$_3$, we performed first-principles calculations of the rhodium oxide compound. The…
Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a…
We present the first comprehensive broadband optical spectroscopy data on two insulating phases of vanadium dioxide (VO2): monoclinic M2 and triclinic. The main result of our work is that the energy gap and the electronic structure are…
The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean field theory (DMFT) and the local density approximation +U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated…