論文

査読有り
2011年11月

An ab initio analysis of electronic states associated with a silicon vacancy in cubic symmetry

Solid State Communications
  • T. Ogawa
  • ,
  • K. Tsuruta
  • ,
  • H. Iyetomi

151
21
開始ページ
1605
終了ページ
1608
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.ssc.2011.07.020

The electronic orbitals localized in the vicinity of a vacancy in a silicon crystal are calculated by an ab initio method based on the density functional theory and analyzed in association with the elastic softening observed by the recent ultrasonic experiments, especially focused on an estimate of the electric quadrupole moments. The localized orbitals due to the existence of a vacancy show largely extended properties and the quadrupole moments calculated from the orbitals indicate the strong dependence on cell sizes up to 511 atoms in the basic cell. Asymptotic values of the quadrupole moments in the limit of large size are obtained by an extrapolating method. It is shown that the quadrupole moments are enhanced due to the extension of the orbitals and the ratio of the quadrupole moments of Γ5 and Γ3 symmetries agrees well with the value deduced from the experimental results. © 2011 Elsevier Inc. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/j.ssc.2011.07.020
ID情報
  • DOI : 10.1016/j.ssc.2011.07.020
  • ISSN : 0038-1098
  • SCOPUS ID : 80053225633

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