Ab initio calculation of hyperfine and superhyperfine interactions for shallow donors in semiconductors -: art. no. 087602

被引:45
作者
Overhof, H [1 ]
Gerstmann, U [1 ]
机构
[1] Univ Paderborn, Fac Sci, Dept Phys, D-33098 Paderborn, Germany
关键词
D O I
10.1103/PhysRevLett.92.087602
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
For the shallow group V donors in Si we show that the hyperfine interaction for the donor nucleus and the superhyperfine interactions for the first five shells of Si ligands can be quite accurately calculated using the local spin-density approximation of the density-functional theory. We treat the impurity problem in a Green's function approach. Since we have to truncate the long-ranged part of the defect potential, we do not obtain a localized gap state. Instead we identify the resonance above the conduction band with the paramagnetic defect state. We show that the hf and shf interactions thus obtained are at least as accurate as those obtained from one-electron theories with fitting parameters. Application of this first principles method to other shallow donors could be an essential help in defect identification.
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页数:4
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