Charge optimized many-body potential for the Si/SiO_2 system

Jianguo Yu; Susan B. Sinnott; Simon R. Phillpot

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Charge optimized many-body potential for the Si/SiO_2 system

机译：用于Si / SiO_2系统的电荷优化多体势

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A dynamic-charge, many-body potential for the Si/SiO_2 system, based on an extended Tersoff potential for semiconductors, is proposed and implemented. The validity of the potential function is tested for both pure silicon and for five polymorphs of silica, for which good agreement is found between the calculated and experimental structural parameters and energies. The dynamic charge transfer intrinsic to the potential function allows the interface properties to be captured automatically, as demonstrated for the silicon/β-cristobalite interface.

机译：提出并实现了基于半导体的扩展Tersoff势能的Si / SiO_2系统的动态电荷多体势能。对纯硅和五种多晶型的硅都测试了势函数的有效性，在计算的和实验的结构参数与能量之间找到了很好的一致性。电位函数固有的动态电荷转移使界面特性可以自动捕获，如硅/β-方石英界面所示。

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来源
《Physical review. B, Condensed Matter And Materials Physics》 |2007年第8期|p.085311.1-085311.13|共13页
作者
Jianguo Yu; Susan B. Sinnott; Simon R. Phillpot;
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作者单位

Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA;

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原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
structural modeling: serial-addition models; computer simulation; semiconductors; structure; measurements and simulations; structure: measurements and simulations;

机译：结构建模：串行添加模型;计算机仿真;半导体;结构;测量和模拟;结构：测量和模拟;

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Charge optimized many-body potential for the Si/SiO_2 system

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