Related papers: Insulating gap in FeO: correlations and covalency
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…
We compute the electronic structure, momentum resolved spectral function and optical conductivity of the new superconductor LaO$_{1-x}$F$_x$FeAs within the combination of the Density functional theory and the Dynamical Mean Field Theory. We…
The Ni ion in LaNiO$_2$ has the same formal ionic configuration $3d^9$ as does Cu in isostructural CaCuO$_2$, but it is reported to be nonmagnetic and probably metallic whereas CaCuO$_2$ is a magnetic insulator. From ab initio calculations…
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…
Recent angle resolved photoemission data, which found evidence for a d-wave-like modulation of the antiferromagnetic gap, suggest an intimate interrelation between the antiferromagnetic insulator and the superconductor with its d-wave gap.…
We have investigated the electronic structure of polycrystalline Ca$_2$FeReO$_6$ using photoemission spectroscopy and band-structure calculations within the local-density approximation+$U$ (LDA+$U$) scheme. In valence-band photoemission…
Using local density approximation (LDA) calculations we predict GdFeO$_3$-like rotation of TiO$_6$ octahedra at the $n$-type interface between LaAlO$_3$ and SrTiO$_3$. The narrowing of the Ti $d$ bandwidth which results means that for very…
The contrasting groundstates of isoelectronic and isostructural FeSi and FeGe can be explained within an extended local density approximation scheme (LDA+U) by an appropriate choice of the onsite Coulomb repulsion, $U$ on the Fe-sites. A…
This paper explains the origin of the ferroelectric instability in LiNbO3 and LiTaO3 and compares the electronic structures and energetics of the two materials.
It has been generally accepted that the threshold structure observed in the oxygen K edge X-ray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no…
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 propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is…
In this work we present a comparative investigation of the electronic structures of NbO$_2$ and VO$_2$ obtained within the combination of density functional theory and cluster-dynamical mean field theory calculations. We investigate the…
We study the transition from paramagnetic metal to paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model at half-filling. Working at the moderately high temperature T=0.33*t where the spin…
We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression…