Ab initio molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge.
Ab initio molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge.
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DOI：
10.1103/physrevb.50.8342
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发表时间：
1994-09
期刊：
影响因子：
--
通讯作者：
Takeuchi;Garzón
中科院分区：
文献类型：
--
作者：
Takeuchi;Garzón
我们给出了液体Ge的结构、动力学和电子性质的第一性原理分子动力学研究结果。与实验一致的是，电子态密度表明液态Ge是金属的。然而，对电子电荷密度、对关联函数和结构因子的分析表明，液体中存在一些共价键。这些键在功率谱中产生了宽谱带，这让人想起晶体Ge的振动模式。它们也是熔体中发现的低配位数的原因。计算的扩散系数也与已有的实验结果相吻合。
We present results of a first-principles molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge. In agreement with experiments, the electronic density of states shows that liquid Ge is metallic. However, an analysis of the electronic charge density, pair correlation function, and structure factor shows the existence of some covalent bonds in the liquid. These bonds give rise to broad bands in the power spectrum, reminiscent of the vibrational modes of crystalline Ge. They are also responsible for the low coordination number found in the melt. The calculated diffusion coefficient is also in agreement with available experimental results.