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Electronic states induced by a Ga vacancy in the GaAs 1− x P x alloy
Author(s) -
Scolfaro L. M. R.,
Pintanel R.,
Fazzio A.,
Leite J. R.
Publication year - 1993
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.560480823
Subject(s) - vacancy defect , alloy , gallium , acceptor , condensed matter physics , band gap , cluster (spacecraft) , cluster expansion , valence (chemistry) , atomic physics , materials science , chemistry , physics , quantum mechanics , metallurgy , computer science , programming language
Self‐consistent one‐electron state calculations are carried out, for the first time, for a gallium vacancy in the GaAs 1− x P x alloy. The cluster model, within the framework of the multiple‐scattering Xα theory, is used to calculate several charge states of the vacancy. Suitable clusters have been considered in order to simulate the phosporous concentration x in the alloy and how the nearest‐neghbors configurations affect the vacancy‐related levels. It is found that the defect introduces a deep energy level into the band gap which follows the host‐valence band edge as x varies. The same trend in donor and acceptor levels is observed, with a very small Mott–Hubbard potential energy. © 1993 John Wiley & Sons, Inc.