Related papers: On the electronic structure of CaCuO2 and SrCuO2
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…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
The electronic structure of the Fe-based superconductors is discussed, mainly from the point of view of first principles calculations in relation to experimental data. Comparisons and contrasts with cuprates are made. The problem of…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We present a phenomenological model that describes the low energy electronic structure of the cuprate high temperature superconductor Bi2Sr2CaCu2O8+x as observed by Spectroscopic Imagining Scanning Tunneling Microscopy (SI-STM). Our model…
The electronic structure of a new charge-density-wave/ superconductor system, 1T-CuxTiSe2, has been studied by photoemission spectroscopy. A correlated semiconductor band structure is revealed for the undoped case. With Cu doping, the…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…
We study the electronic structure of the ladder compounds (SrCa)CuO 14-24-41 and SrCuO 123. LDA calculations for both give similar Cu 3d-bands near the Fermi energy. The hopping parameters estimated by fitting LDA energy bands show a strong…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
The electronic properties as well as the structural characteristics and their pressure dependence of the semi-metallic $B10$-structured compound $\mathrm{InBi}$ were investigated. It is found that the structural values of $\mathrm{InBi}$…
Recently we presented a new band structure for La(2-x)Sr(x)CuO(4) and other high temperature superconductors in which a second narrow band was seen to cross the primary band at the Fermi level. The existence of this second Fermi level band…
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of…
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…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
Electronic structure calculations are presented for KCo$_2$As$_2$ and alloys with KFe$_2$As$_2$ and KRu$_2$As$_2$. These materials show electronic structures characteristic of coherent alloys, with a similar Fermi surface structure to that…
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…
The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…