Tight-binding calculation of grain boundaries in diamond

被引：14

作者：

Kohyama, M ^{[1
]}

Ichinose, H ^{[1
]}

Ishida, Y ^{[1
]}

Nakanose, M ^{[1
]}

机构：

[1] UNIV TOKYO,DEPT MAT SCI,BUNKYO KU,TOKYO 103,JAPAN

来源：

INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, PT 1 | 1996年 / 207-卷

关键词：

tight-binding method; atomic and electronic structure; interfacial energy; diamond thin films; coincidence boundary;

D O I：

10.4028/www.scientific.net/MSF.207-209.261

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomic and electronic structures of grain boundaries in diamond have been calculated by using a transferable tight-binding method. The {122} Sigma=9 and {211} Sigma=3 tilt boundaries are dealt with based on atomic models, and results compared with the recent experiments in diamond and the calculations in Si. has been shown that grain boundaries in diamond have fairly large interfacial energies because of the large bond rigidity as compared with those in Si. Presence of three-coordinated sites at the interface has been discussed as compared with the observed electron energy-loss spectra from the Sigma=3 boundary.

引用

页码：261 / 264

页数：4

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