Related papers: Electronic Structure and Spectra of CuO

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…

Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory…

The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…

We report an angle resolved photoemission study of the electronic structure of the pseudogap state in \NdLSCO ($T_c<7$ K). Two opposite dispersing Fermi arcs are the main result of this study. The several scenarios that can explain this…

First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical…

We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional…

KCoO2 has been found in 1975 to exist in a unique structure with P4/nmm spacegroup with Co in a square pyramidal coordination with the Co atoms in the plane linked by O in a square arrangement reminiscent of the cuprates but its electronic…

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…

The electronic structure of the first Pu based superconductor PuCoGa5 is explored using photoelectron spectroscopy and a novel theoretical scheme. Exceptional agreement between calculation and experiment defines a path forward for…

We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…

We have studied in detail the electronic structure of IrO$_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t$_{2g}$ states at…

We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…

We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…

The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA…

Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…

We report a first-principles projector augmented wave (PAW) study on Na$_{0.5}$CoO$_2$. With the sodium ion ordered insulating phase being identified in experiments, pure density functional calculations fail to predict an insulating ground…

The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…

LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…