ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We present results of selfconsistent, first-principles calculations of total energies for AsGa and SbGa in GaAs. We confirm that both impurities in the substitutional Td 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 SbGa defect.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382455
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