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• W2023178665 startingPage "3839" @default.
• W2023178665 abstract "We report on parameter-free, self-consistent supercell calculations within the framework of an ab initio pseudopotential method of the electronic structure, total energies, and structural relaxation of chalcogen atoms (S, Se, Te) in silicon. Special emphasis is given to the question of a possible metastability with respect to the displacement of the defect atom along the 〈111〉 directions. It is shown that the calculations are critically influenced by a significant defect-level dispersion even for a supercell size of 128 atoms. The results are therefore far from being unambiguous. Nevertheless, they provide at least hints towards the existence of a metastability." @default.
• W2023178665 created "2016-06-24" @default.
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• W2023178665 date "1992-08-15" @default.
• W2023178665 modified "2023-09-27" @default.
• W2023178665 title "Supercell calculations on the substitutional and vacancy-interstitial pair geometries of chalcogen defects in Si" @default.
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• W2023178665 doi "https://doi.org/10.1103/physrevb.46.3839" @default.
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