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Anion–Antisite defects in GaAs: As and Sb
Author(s) -
Caldas M. J.,
Fazzio A.,
Dabrowski J.,
Scheffler M.
Publication year - 1990
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.560382455
Subject(s) - metastability , impurity , ion , atom (system on chip) , atomic physics , excitation , semiconductor , materials science , chemistry , physics , optoelectronics , organic chemistry , quantum mechanics , computer science , embedded system
We present results of selfconsistent, first‐principles calculations of total energies for As Ga and Sb Ga in GaAs. We confirm that both impurities in the substitutional T d site behave as double donors, and the first internal excitation appears at around 1 eV. For the neutral systems we obtain a metastable minimum in the total energy surface in a configuration with the impurity atom displaced toward the interstitial site; the transformation to this metastable configuration, however, is not expected to be operative for the Sb Ga defect.