`Theoretical Study on Stable Configurations of Liquid Selenium'
H.Ohtani, T.Yamaguchi and F.Yonezawa
Journal of Non-Crystalline Solids 250-252 428 (1999)
The transition of the structural and electronic properties
of expanded Se
due to its volume increase
is investigated by the density functional method.
It is shown that,
when the volume is expanded to a critical volume,
the fragmentation of Se chains
occurs as a result of disruption of some bonds, which
is accompanied by a discontinuous decrease of bond lengths.
The breaking of some bonds
triggers the reduction of the splitting between the bonding,
$\widetilde{\sigma}$, and anti-bonding, $\widetilde{\sigma}^*$,
states corresponding to broken bonds,
which induces a discontinuous nonmetal-to-metal
transition.
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2000/10/12