Self-vacancies in gallium arsenide:: An ab initio calculation -: art. no. 125207

被引:56
作者
El-Mellouhi, F [1 ]
Mousseau, N [1 ]
机构
[1] Univ Montreal, Dept Phys & Regroupment Quebecois Mat Pointe, Montreal, PQ H3C 3J7, Canada
关键词
D O I
10.1103/PhysRevB.71.125207
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good agreement with recent experimental and ab initio calculation and provide a complete description of the relaxation geometry and energetic for various charge states of vacancies from both sublattices. Gallium vacancies are stable in the 0, -, -2, -3 charge states, but V-Ga(-3) remains the dominant charge state for intrinsic and n-type GaAs, confirming results from positron annihilation. Interestingly, arsenic vacancies show two successive negative-U transitions making only +1, -1, and -3 charge states stable, while the intermediate defects are metastable. The second transition (-/-3) brings a resonant bond relaxation for V-As(-3) similar to the one identified for silicon and GaAs divacancies.
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页数:12
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