MISC

2003年8月

Electronic structures of semiconducting alkaline-earth metal silicides

JOURNAL OF ALLOYS AND COMPOUNDS
  • Y Imai
  • ,
  • A Watanabe
  • ,
  • M Mukaida

358
1-2
開始ページ
257
終了ページ
263
記述言語
英語
掲載種別
DOI
10.1016/S0925-8388(03)00037-9
出版者・発行元
ELSEVIER SCIENCE SA

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.

Web of Science ® 被引用回数 : 102

リンク情報
DOI
https://doi.org/10.1016/S0925-8388(03)00037-9
CiNii Articles
http://ci.nii.ac.jp/naid/80016283137
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000185147000044&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0925-8388(03)00037-9
  • ISSN : 0925-8388
  • CiNii Articles ID : 80016283137
  • identifiers.cinii_nr_id : 9000239248799
  • Web of Science ID : WOS:000185147000044

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