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Electronic structure of helium‐trapped vacancy in aluminum using multiple scattering X α method
Author(s) -
Iyakutti K.,
Sankar S.,
Thiagarajan M.
Publication year - 1989
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.560350508
Subject(s) - vacancy defect , helium , trapping , atomic physics , scattering , cluster (spacecraft) , aluminium , electronic structure , electron , charge (physics) , molecular physics , chemistry , physics , computational chemistry , crystallography , nuclear physics , optics , ecology , programming language , organic chemistry , quantum mechanics , computer science , biology
The self‐consistent multiple scattering X α ( MSX α ) method is used to arrive at the electronic structure of a helium‐trapped vacancy in aluminum using a cluster model. The calculated orbital energies, electron density, and charge distributions are compared with the available theoretical results. It is shown that helium trapping causes the reshuffling and upward movement of the cluster levels (with vacancy).