期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 244, 期 4, 页码 1337-1346出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200642506
关键词
-
First-principles calculations have been performed to investigate the electronic structure and ground-state proper-ties of alkali-metal sulfides Li2S, Na2S, K2S and Rb2S using the tight-binding linear muffin-tin orbital (TB-LMTO) method. At ambient conditions these compounds are found to crystallize in the cubic antifluorite (anti-CaF2-type) structure. The exchange correlation energy is described in the local density approximation (LDA) using the von-Barth and Hedin parameterization scheme. The calculated ground-state properties of these compounds such as equilibrium lattice parameter and bulk modulus are in agreement with the other theoretical calculations and experiment results. From the results of the electronic-structure calculations, we find that Li2S, K2S and Rb2S are indirect bandgap semiconductors, whereas Na2S is found to be a direct bandgap semiconductor. (C) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据