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首页> 外文期刊>Physical review >Structure Of The Liquid And The Crystal Of The Phase-change Material Snse_2: First-principles Molecular Dynamics
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Structure Of The Liquid And The Crystal Of The Phase-change Material Snse_2: First-principles Molecular Dynamics

机译：相变材料Snse_2的液体和晶体结构：第一性原理分子动力学

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First-principles molecular dynamics simulations are used to study the structural properties of liquid and crystalline SnSe_2. We reproduce the experimental structure factor with confidence and fully describe the pair-correlation functions and the local structure of the liquid. It is shown that, unlike other group IV chalco-genides such as GeSe_2, SnSe_2 does not display tetrahedral ordering in the liquid and contains a large amount of fivefold tin atoms with selenium atoms lying in an equatorial plane and at the edges of the polyhedra. A certain number of homopolar defects are found whose rate is substantially lower however than in GeSe_2. Compared to the crystalline system the density in the liquid decreases by 8.5%, which is accompanied by a decrease in the atomic coordination. Local distortions as found in typical phase-change materials are present in SnSe_2.
机译：第一性原理分子动力学模拟用于研究液态和结晶性SnSe_2的结构性质。我们满怀信心地再现了实验结构因子，并充分描述了对相关函数和液体的局部结构。结果表明，与其他IV类硫族化合物（如GeSe_2）不同，SnSe_2在液体中不显示四面体有序，并且包含大量的五倍锡原子，硒原子位于赤道面和多面体的边缘。发现一定数量的同极缺陷，其发生率明显低于GeSe_2。与晶体系统相比，液体中的密度降低了8.5％，随之而来的是原子配位的降低。在典型的相变材料中发现的局部畸变存在于SnSe_2中。

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