期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 358, 期 1-2, 页码 257-263出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/S0925-8388(03)00037-9
关键词
alkaline earth metal compounds; silicides; electronic structured; semiconductors
Electronic structures and densities of states of the following alkaline-earth metal (AEM) silicides have been calculated using the first-principle pseudopotential method, Mg2Si, BaSi2, Ca2Si, and Sr2Si. Mg2Si and BaSi2 were predicted to be indirect semiconductors while Ca2Si and Sr2Si were direct semiconductors. Estimated band gaps are about 50% or less of the observed values. The valence bands of these are composed of Si 3s, 3p as well as of Mg 3s, 3p, Ca 4s, 4p, 3d, Sr 5s, 5p, 4d or Ba 6s, 6p, 5d. The conduction bands are mainly composed of AEM. s, p, d states and the contributions of Si 3s, 3p are relatively small. Formation energy of stoichiometric Mg2Si was rather successfully predicted. Energetics of the non-stoichiometry and the atomic site of dopants for Mg2Si are also discussed. (C) 2003 Elsevier B.V. All rights reserved.
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