Structural and Electronic Properties of Expanded Selenium in the Liquid-Vapor Supercritical Region

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概要

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• The ptrrpose of this work is to give a theoretical explan;ttion of the nonunetal-to-rnetal (NIVI-to-IVI) trttnsition observed in liquid Se when the system is expanded by increasing ternper?tttrrein the liqtrid-vapor strpercritical region. The NUN/I-to-IVI tr?tnsition accouaapanying the expansionof the systetta is trraexpected since it is in contradiction to the established trnderstanding of NIVI-to-IVI transitions. XX'e introdtrce strtmcttrral taaodels f'or exjcanded Se and calculate the electronicst?ries and the wax'e f'tnnctions of' these zaaodels by the siuauttlated annealing ttaethod. Frona therestrlts of ottr calctrl?ttions, we show that, wherr SOl'Il0of' Se-Se bonds ;tre wea'tkened in the processof expanding the systeuaa or eqtrivalently in the process of' decreatsing the density, the splittingbetw'een the bonding and anti-bonding level is redtrced and conseqtrently the a'tnti-bonding bandis relatively lowered, whicla leads to the disappearance of the band gap between the anti-bondingand lorae-pair band, or in other words to the occtrn'rence of' the NlNzI-to-IVI transition.

• 1998-08-15

著者

• 大谷 寛明

  核融合科学研究所シミュレーション科学研究部新領域シミュレーション研究系:総合研究大学院大学物理科学研究科

• 大谷 寛明

  核融合研

• Yamaguchi Tomohiko

  Department Of Chemical Systems National Institute Of Materials And Chemical Research (nimc)

• OHTANI Hiroaki

  Department of Phsics, Keio University

• YAMAGUCHI Toshio

  Department of Physics, Tokyo Women's Medical University

• YONEZAWA Fumiko

  Department of Phsics, Keio University

• Tsuyoshi Yamaguchi

  Faculty Of Engineering Shizuoka University

• Yamaguchi Takahide

  Department Of Physics Graduate School Of Science The University Of Tokyo

• Yamaguchi Toshihisa

  Department Of Applied Physics Chubu Institute Of Technology

• Yonezawa Fumiko

  Department Of Applied Physics Tokyo Institute Of Technology

• Yamaguchi Toshio

  Department Of Chemistry Faculty Of Science Fukuoka University

• Yamaguchi Toshio

  Department of Chemical Engineering, Tokyo University of Agriculture and Technology

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