Identification of Charge States of Indium Vacancies in InP
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The autocorrelation functions of positron-electron pairs in InP with indium vacancies in different charge states are calculated in this work. It is found that the autocorrelation function can be used to identify the charge states of vacancies in solids. In the case of perfect lattice the autocorrelation function oscillates on the lattice with the periodicity of the lattice and decays gradually up to about the third layer of the lattice points. In the case of neutral vacancies, the central peak expands significantly, but the nearest peak and dip are greatly reduced. In the case of negative charge states of vacancies, the central peak, however, contracts slightly compared to the case of the perfect lattice, and the nearest peak and dip and the next-nearest peak nearly disappear.
- 78.70.Bj: Positron annihilation(for positron states, see 71.60.+z in electronic structure of bulk materials; for positronium chemistry, see 82.30.Gg in physical chemistry and chemical physics)
- 71.15.Pd: Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
- 71.55.Eq: III-V semiconductors
- 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
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