INTERSTITIAL HYDROGEN IN CUBIC AND HEXAGONAL SIC

被引：30

作者：

ROBERSON, MA

ESTREICHER, SK

机构：

[1] Physics Department, Texas Tech. University, Lubbock

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.44.10578

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The potential-energy surfaces and electronic structures of neutral interstitial hydrogen in various polytypes of SiC are calculated at the approximate ab initio Hartree-Fock level using the method of partial retention of diatomic differential overlap. The host crystals are represented by a variety of hydrogen-saturated clusters containing about 50 host atoms. The stable interstitial site for H-0 in the 3C, 2H, and 6H polytypes of SiC are predicted. The results can be generalized to other hexagonal polytypes.

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页码：10578 / 10584

页数：7

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