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Point defects in aluminum: Single vacancy
Author(s) -
Singhal S. P.,
Callaway J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160836
Subject(s) - vacancy defect , wave function , atomic orbital , wannier function , lattice (music) , atom (system on chip) , gaussian , crystallographic defect , scattering , relaxation (psychology) , atomic physics , molecular physics , condensed matter physics , chemistry , electron , physics , quantum mechanics , computational chemistry , psychology , social psychology , computer science , acoustics , embedded system
The results of a first‐principles calculation for the formation energy of a single vacancy in aluminum are reported. Solid‐state scattering theory is modified to use localized Gaussian orbitals (instead of Wannier functions) and applied to evaluate the one‐electron contribution. Energy bands and wavefunctions, obtained from a self‐consistent LCGO band calculation, are used to evaluate the Green's function matrix. The defect potential consists of that due to the absence of a neutral atom, including the lattice relaxation. It is further made partially self‐consistent by including the electronic dielectric function for screening.