Related papers: Electronic structure of Li2Pd3B and Li2Pt3B
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…
The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn$_3$ and YSn$_3$ intermetallic compounds are studied under pressure within the framework of density functional theory including…
We use relativistic ab-initio methods combined with model Hamiltonian approaches to analyze the normal-phase electronic and structural properties of the recently discovered WP superconductor. Remarkably, the outcomes of such study can be…
The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very close to ferromagnetic instability. The Fermi…
We report a detailed study of the electronic and structural properties of the 39K superconductor \mgbtwo and of several related systems of the same family, namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which include…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested…
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 band structures of the LaOFeP superconductor have been calculated theoretically by the first principles method and measured experimentally by electron energy loss spectroscopy. The calculations indicate that the Fe atom in…
Band structures of several metamaterials are described by generalized eigenvalue equations where complex bands emerge even if the involved matrices are Hermitian. In this paper, we provide a geometrical understanding of the real-complex…
After the significant discovery of the hole-doped nickelate compound Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, an analysis of the electronic structure, orbital components, Fermi surfaces and band topology could be helpful to understand the mechanism of…
Locally noncentrosymmetric CeRh$_{2}$As$_{2}$ exhibits characteristic two-phase unconventional $H$--$T$ superconducting phase diagram. The transition from even- to odd-parity superconducting phase is supported by the P4/nmm crystal…
Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been…
The connectivity and inherent frustration of the kagome lattice can produce interesting electronic structures and behaviors in compounds containing this structural motif. Here we report the properties of Pt3X2 (X = In and Tl) that adopt a…
The title compound is investigated by specific heat measurements in the normal and superconducting state supplemented by upper critical field transport, susceptibility and magnetization measurements. From a detailed analysis including also…
Locally noncentrosymmetric structures in crystals are attracting much attention owing to emergent phenomena associated with the sublattice degree of freedom. The newly discovered heavy fermion superconductor CeRh$_2$As$_2$ is considered to…
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…
While the beginning decade of the high-Tc cuprates era passed under domination of local theories, Abrikosov was one of the few who took seriously the electronic band structure of cuprates, stressing the importance of an extended Van Hove…
We consider Kohn-Luttinger mechanism for superconductivity in a two-dimensional electron gas confined to a narrow well between two metallic planes with two occupied subbands with Fermi momenta $k_{FL} > k_{FS}$. On the basis of a…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…