Transition metal defects in group-III nitrides:: An ab initio calculation of hyperfine interactions and optical transitions -: art. no. 075204

被引:43
作者
Gerstmann, U [1 ]
Blumenau, AT [1 ]
Overhof, H [1 ]
机构
[1] Univ Paderborn, Dept Phys, D-33095 Paderborn, Germany
来源
PHYSICAL REVIEW B | 2001年 / 63卷 / 07期
关键词
D O I
10.1103/PhysRevB.63.075204
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present ab initio calculations for 3d transition metal point defects and for defect pairs in group-III nitrides with a special emphasis on charge transfer energies, hyperfine interactions, and internal optical transition energies. Our LMTO-ASA Green's function total energy calculations show Vac(N)-TM pairs to he tightly bound in semiconducting and in n-type GaN and AlN with pair formation energies in excess of 1 eV. We show that in the framework of density functional theory reliable total energies are obtained for excited states, if the levels involved are represented by a single determinantal state within a 3d(N) basis. Our optical transition energies agree fairly well with the experiments.
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页数:9
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