Analysis of the electronic structure of liquid rubidium by the methods of ab initio molecular dynamics, linear muffin-tin orbitals and recursion
Analysis of the electronic structure of liquid rubidium by the methods of ab initio molecular dynamics, linear muffin-tin orbitals and recursion
复制标题
从头算分子动力学、线性松饼罐轨道和递归方法分析液态铷的电子结构
DOI：
10.1088/0953-8984/20/11/114104
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
B. Gelchinski
中科院分区：
文献类型：
--
作者：
A. Mirzoev;A. Mirzoev;A. Sobolev;B. Gelchinski
众所周知，液态铷在低密度时表现出一些不寻常的性质。采用从头算SIESTA软件包和超原胞技术结合线性松饼-锡轨道方法对这一现象进行了研究。得到了液态铷从熔点到临界点不同温度下的电子结构。基于Tamura及其同事在不同温度（373 ~ 1973 K）下获得的Rb的实验结构因子，用Schommers方法模拟了4000个原子团簇的超原胞技术的原子结构。采用Kubo-Greenwood公式计算熔体电导率。结果表明，液态铷中的金属-非金属转变与电子态密度中费米能的差距无关，而更可能与电子在某种原子团簇上的局域化有关。
It is well known that liquid rubidium shows some unusual properties at low densities. The ab initio SIESTA package and the supercell technique within the linear muffin-tin orbital method were used to investigate this phenomenon. Electronic structures of liquid rubidium at different temperatures from the melting point up to the critical point were obtained. The atomic structure for the supercell technique was simulated for a cluster of 4000 atoms by the Schommers method on the basis of experimental structure factors of Rb obtained by Tamura and co-workers at different temperatures (from 373 up to 1973 K). The Kubo–Greenwood formula was applied for the calculations of the melt conductivity. The results obtained indicate that the metal–nonmetal transition in liquid rubidium is not connected to the gap at the Fermi energy in the density of electronic states, but, more likely, with electron localization on some kind of atomic cluster.