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
- ,
- ,
- 巻
- 73
- 号
- 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
- ID情報
-
- DOI : 10.1143/JPSJ.73.956
- ISSN : 0031-9015
- Web of Science ID : WOS:000221010900031