Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors.
Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors.
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提出了元素四面体键合半导体的通用原子间势。
DOI：
10.1103/physrevb.38.3318
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
Das Sarma S
中科院分区：
文献类型：
--
作者：
Khor;Das Sarma S
基于许多物质的键能可以由局部环境调节的成对相互作用来模拟的思想，我们提出了一个新的四面体键合材料的普适原子间相互作用势。我们得到两个基本的关系，连接平衡原子间距离和结合能的协调数为大范围的阶段硅。这些关系也适用于锗和碳，在后一种情况下，涵盖了碳-碳双键和碳-碳三键，其中π键很重要。在此基础上，我们讨论了这三种物质的普适原子间相互作用势的构造。这一潜力，它使用很少的参数，应该是有用的，特别是对表面的研究。
Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. We obtain two basic relationships linking equilibrium interatomic distances and cohesive energies to the coordination number for a large range of phases of silicon. The relationships are also valid for germanium and carbon, covering, in the latter case, double and triple carbon-carbon bonds, where \ensuremath{\pi} bonding is important. Based on these ideas we discuss the construction of the universal interatomic potential for these three substances. This potential, which uses very few parameters, should be useful, particularly for surface studies.