Ab initio calculations of hyperfine interactions for vacancy and Ni point defects in diamond

被引：6

作者：

Gerstmann, U ^{[1
]}

Amkreutz, M ^{[1
]}

Overhof, H ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Dept Phys, AG Theoret Phys, D-33095 Paderborn, Germany

来源：

PHYSICA B-CONDENSED MATTER | 1999年 / 273-4卷

关键词：

LSDA; hyperfine interactions; diamond;

D O I：

10.1016/S0921-4526(99)00591-8

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We calculate total energies and hyperfine interactions for the V(C)(-) ground state and the V(C)*(0) excited state of the vacancy in diamond. The comparison with experimental data shows that the local spin density approximation gives reliable spin densities not only for ground states, but also for excited states, We extend our calculations to Ni(C) and Ni(i) defects and to trigonal (Ni-B(C)) pairs. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：632 / 635

页数：4

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