Ab initio calculation of hyperfine interactions for the 5A2 excited state of the neutral vacancy in diamond

被引：15

作者：

Gerstmann, U ^{[1
]}

Amkreutz, M ^{[1
]}

Overhof, H ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Fachbereich Phys, D-33098 Paderborn, Germany

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.60.R8446

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We calculate the electronic properties and in particular the hyperfine interactions for the (5)A(2) excited state of V-C(0) and for the unrelaxed (4)A(2) ground state of V-C(-) in diamond. We find fair agreement with experimental electron paramagnetic resonance data for the hyperfine interactions of bath defect states. Our results demonstrate that the local spin density apl,approximation yields reliable magnetization densities, not only for the ground states but also for certain excited states of deep defects.

引用

页码：R8446 / R8448

页数：3

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