Premium
Relaxation Effects on the Negatively Charged Mg Impurity in Zincblende GaN
Author(s) -
Teles L.K.,
Scolfaro L.M.R.,
Leite J.R.,
Ramos L.E.,
Tabata A.,
Castineira J.L.P.,
As D.J.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199911)216:1<541::aid-pssb541>3.0.co;2-w
Subject(s) - impurity , acceptor , ab initio , relaxation (psychology) , ab initio quantum chemistry methods , materials science , condensed matter physics , photoluminescence , atomic physics , molecular physics , chemistry , physics , optoelectronics , molecule , psychology , social psychology , organic chemistry
Abstract The electronic structure of Mg impurity in zincblende (c‐)GaN is investigated by using the ab initio full potential linear‐augmented plane‐wave method and the local density‐functional approximation. Full geometry optimization calculations, including nearest and next‐nearest neighbor displacements, are performed for the impurity in the neutral and negatively charged states. A value of 190 ± 10 meV was obtained for the Franck‐Condon shift to the thermal energy, which is in good agreement with that observed in recent low temperature photoluminescence and Hall‐effect measurements. We conclude that the nearest and next‐nearest neighbors of the Mg impurity replacing Ga in c‐GaN undergo outward relaxations which play an important role in the determination of the center acceptor energies.