Nonmetal-Metal Transitions of Expanded and Compressed Selenium near the Liquid-Vapor Critical Point and under High Pressure

概要

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The structural and electronic properties of expanded and compressed Se due to its volume expansion and compression are investigated by the density functional method. The volume expansion breaks Se chains and the energy of anti-bonding (σ^^〜^*) bands corresponding to the broken bonds reduces, which induces a nonmetal-to-metal (NM-to-M) transition. The volume compression, on the other hand, increases the band width and the system transforms from NM to M phase. When the system has structural disorder, the energy of the σ^^〜^*, which correspond to the long bonds, is decreased. This situation induces an NM-to-M transition in liquid Se under compression at a pressure lower than that for crystalline Se.
理論物理学刊行会の論文
2000-04-28