MISC

2002年12月

Band-calculation of the electronic densities of states and the total energies of boron-silicon system

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

347
1-2
開始ページ
244
終了ページ
251
記述言語
英語
掲載種別
DOI
10.1016/S0925-8388(02)00764-8
出版者・発行元
ELSEVIER SCIENCE SA

In order to understand thermoelectric properties of B-Si alloys (beta-rhombohedral boron (beta-B), BnSi, B6Si and B3Si or B4Si), band-calculations have been attempted using a first-principle pseudopotential method within the local density approximation. For beta-B, consideration of the partial occupancy of interstitial sites would be required to explain the generation of the localized levels between the gap of the conduction band and the valence band. The semiconducting nature of B3Si (or B4Si) could be predicted. However, B6Si with the hypothetical fixed configuration of boron and silicon atoms has definite density of states at its Fermi level. The localization of the wavefunction by disordered arrangement of the atoms seems to play an essential role for its electronic properties. For BnSi, it was properly predicted that Si occupies the A(1) site interstitially and also substitutes boron atoms in B(1) sites of pure beta-boron framework. (C) 2002 Elsevier Science B.V. All rights reserved.

Web of Science ® 被引用回数 : 22

リンク情報
DOI
https://doi.org/10.1016/S0925-8388(02)00764-8
CiNii Articles
http://ci.nii.ac.jp/naid/80015700806
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000179348200042&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0925-8388(02)00764-8
  • ISSN : 0925-8388
  • CiNii Articles ID : 80015700806
  • Web of Science ID : WOS:000179348200042

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