First-principles theory of the EPR g tensor in solids:: Defects in quartz -: art. no. 086403

被引：138
|
作者：
Pickard, CJ
Mauri, F
机构：
[1] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
[2] Univ Paris 06, Lab Mineral Cristallog Paris, F-75252 Paris 05, France
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 08期
关键词：
D O I：
10.1103/PhysRevLett.88.086403
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A theory for the reliable prediction of the EPR g tensor for paramagnetic defects in solids is presented. It is based on density functional theory and on the gauge including projector augmented wave approach to the calculation of all-electron magnetic response. The method is validated by comparison with existing quantum chemical and experimental data for a selection of diatomic radicals. We then perform the first prediction of EPR g tensors in the solid state and find the results to be in excellent agreement with experiment for the E-1' and substitutional phosphorus defect centers in quartz.
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页数：4
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