Computer analysis on the structure of low-density and high-density amorphous germanium
Computer analysis on the structure of low-density and high-density amorphous germanium
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低密度和高密度非晶锗结构的计算机分析
DOI：
10.1016/j.jnoncrysol.2004.08.194
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
T. Yamaguchi
中科院分区：
文献类型：
--
作者：
J. Koga;F. Yonezawa;K. Nishio;T. Yamaguchi
采用N阶非正交紧束缚分子动力学方法，研究了低密度和高密度非晶锗的结构。初始的非晶结构取自在单独的工作中进行的玻璃化转变模拟的结果，其中N=512。从这个初始配置开始，我们逐渐增加系统的密度。通过对两体分布函数和键角分布函数的详细分析，我们推导出了非晶锗的结构随密度的变化规律。通过这些分析，我们发现非晶锗从低密度的四面体配位非晶结构转变为高密度的β-Sn类非晶结构。
The structures of low-density and high-density amorphous germanium are studied, using the order-N non-orthogonal tight-binding molecular dynamics method, where N is the number of atoms, implemented in our recent work. The initial amorphous configuration is taken from the results of a glass transition simulation performed in a separate work, with N=512. From this initial configuration, we gradually increase the density of the system. From detailed analyses of the two-body distribution function and the bond-angle distribution function, we deduce the structural change in amorphous germanium with increase of the density. Through these analyses, we find that amorphous germanium transforms from a tetrahedrally-coordinated amorphous structure at low density to a β-Sn-like amorphous structure at high density.