Related papers: Electronic Structure of Calcium Hexaboride within …
The recently introduced approach, combining the parameter-free Armiento-K\"{u}mmel generalized gradient approximation exchange functional with the nonseparable gradient approximation Minnesota correlation functional, was used to calculate…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
We observe significant effects of structural distortion on electronic and optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin…
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
Full potential spin-polarized self-consistent electronic structure calculation s have been performed on LaB$_{6}$, EuB$_{6}$ and YbB$_{6}$ using Linear Muffin- Tin Orbital Method. The electronic structure of EuB$_{6}$ shows a small overlap…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…
We present a systematic angle-resolved photoemission spectroscopy study of the substitution-dependence of the electronic structure of Rb$_{0.8}$Fe$_{2}$(Se$_{1-z}$S$_z$)$_2$ (z = 0, 0.5, 1), where superconductivity is continuously…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
A detailed knowledge of the gap structure for the Fe-pnictide superconductors is still rather rudimentary, with several conflicting reports of either nodes, deep gap minima, or fully isotropic gaps on the Fermi surface sheets, both in the…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
The structural and electronic properties of germanium clathrates Ge$_{46}$ and K$_8$Ge$_{46}$ are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by {\em ab initio}…
We adopt an atomistic pseudopotential description of the electronic structure of self-assembled, lens shaped InAs quantum dots within the ``linear combination of bulk bands'' method. We present a detailed comparison with experiment,…
In a recent letter [J. -H. Choi et al. Phys. Rev. Lett. 115, 066403 (2015)], a universal linear relation between the binding energy Eb of exciton and the band gap Eg is found in different quasi-2D semiconductors. However, when one…