Effects of spin polarization on the structural and electronic properties of supercritical fluid selenium: ab initio molecular-dynamics simulations
Effects of spin polarization on the structural and electronic properties of supercritical fluid selenium: ab initio molecular-dynamics simulations
复制标题
自旋极化对超临界流体硒的结构和电子性质的影响：从头算分子动力学模拟
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
Y. Zempo
中科院分区：
文献类型：
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作者：
F. Shimojo;K. Hoshino;Y. Zempo
采用全自旋极化和广义梯度修正的密度泛函理论，通过从头算分子动力学方法研究了自旋极化对超临界流体硒原子和电子结构的影响.电子态密度和对分布函数的密度依赖性的详细研究表明，自旋极化起着至关重要的作用，在确定超临界流体硒的性质。从自旋密度的空间分布可以确认，在每个Se原子周围的链结构和自旋极化量之间存在强相关性。
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.