Effects of spin polarization on the structural and electronic properties of supercritical fluid selenium: ab initio molecular-dynamics simulations
Fuyuki Shimojo; Kozo Hoshino; Y Zempo
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-11-15
Аннотация:
The effects of spin polarization on the atomic and electronic structures of supercritical fluid selenium are investigated by means of ab initio molecular-dynamics simulations using the fully spin-polarized and generalized-gradient-corrected density functional theory. Detailed investigations of the density dependence of the electronic density of states and the pair distribution functions show that the spin polarization plays a crucially important role in determining the properties of supercritical fluid selenium. It is confirmed from the spatial distribution of the spin density that there is a strong correlation between the chain structure and the amount of spin polarization around each Se atom.
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