相关论文: Atomic and electronic structure of cesium lead tri…

We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…

Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…

The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…

We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…

Perovskite photoelectrodes are being extensively studied in search for photocatalytic materials that can produce hydrogen through water splitting. The solar-to-hydrogen efficiency of these materials is critically dependent on the…

We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…

We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated (type I) and TiO2-terminated (type II) surfaces are considered, and the atomic configurations…

We report the evolution of the surface electronic structure and surface material properties of a topological crystalline insulator (TCI) Pb1-xSnxSe as a function of various material parameters including composition x, temperature T and…

We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…

Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…

The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the…

We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds…

Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect…

We have performed x-ray photoemission spectroscopy on the system of noncentrosymmetric superconductor, Li$_2$(Pd$_x$Pt$_{1-x}$3)B. For Li$_2$Pt$_3$B, we found 2 major peaks with 2 other weak components, and the band calculations were in…

We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…

Rare-earth platinum bismuth (RPtBi) has been recently proposed to be a potential topological insulator. In this paper we present measurements of the metallic surface electronic structure in three members of this family, using angle resolved…

First-principles calculations are performed to study the structural and optoelectronic properties of the newly synthesized nonisovalent and lattice-matched (Si2)0.6(AlP)0.4 alloy [T. Watkins et al., J. Am. Chem. Soc. 2011, 133, 16212.] We…

Alkali antimonide semiconductor photocathodes provide a promising platform for the generation of high brightness electron beams, which are necessary for the development of cutting-edge probes including x-ray free electron lasers and…

Using density functional theory based methods we report the structural, electronic and topological properties of the FCC crystal compound TmBi. This material is found to be dynamically stable and shows a non magnetic semimetalic character.…