MISC

2004年4月

The semiconductor-metal transition in the liquid In2Te3 studied by ab initio molecular-dynamics simulations

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • R Goto
  • ,
  • F Shimojo
  • ,
  • K Hoshino

73
4
開始ページ
956
終了ページ
963
記述言語
英語
掲載種別
DOI
10.1143/JPSJ.73.956
出版者・発行元
PHYSICAL SOC JAPAN

The temperature dependence of the electronic states of the liquid In2Te3 mixtures is studied by ab initio molecular-dynamics simulations. To clarify the microscopic mechanism of the semiconductor-metal transition in the liquid In2Te3, we calculated the total and the partial densities of states, the gross charges, the overlap populations and the maximally localized Wannier functions. We showed from these results that In atoms have fourfold coordination at lower temperatures, while, at higher temperatures, fourfold-coordinated In atoms decrease and that accompanying with this structural change, partially-filled non-bonding states are generated around the twofold-coordinated In and Te atoms, which cause the metallic state of the liquid In2Te3.

リンク情報
DOI
https://doi.org/10.1143/JPSJ.73.956
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000221010900031&DestApp=WOS_CPL
ID情報
  • DOI : 10.1143/JPSJ.73.956
  • ISSN : 0031-9015
  • Web of Science ID : WOS:000221010900031

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