Energy barrier to reorientation of the substitutional nitrogen in diamond

被引：13

作者：

Breuer, SJ ^{[1
]}

Briddon, PR ^{[1
]}

机构：

[1] UNIV NEWCASTLE UPON TYNE,DEPT PHYS,NEWCASTLE TYNE NE1 7RU,TYNE & WEAR,ENGLAND

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.53.7819

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A first-principles method using the local spin-density approximation to density-functional theory is used to investigate the neutral substitutional nitrogen atom in diamond. The length of the unique extended nitrogen-carbon bond in the C-3 upsilon symmetry equilibrium structure is found to be 33% longer than the bulk diamond bond length. The energy barrier to the reorientation of this extended bond between the four possible nitrogen-carbon bonds is determined to be 0.7 eV, in excellent agreement with experimental estimates.

引用

页码：7819 / 7822

页数：4

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