Teles, L. K.Scolfaro, L. M. R.Leite, J. R.Ramos, L. E.Tabata, A. [UNESP]Castineira, J. L. P.As, D. J.2014-05-272014-05-271999-11-01Physica Status Solidi (B) Basic Research, v. 216, n. 1, p. 541-545, 1999.0370-1972http://hdl.handle.net/11449/65868The 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.541-545engArtigo10.1002/(SICI)1521-3951(199911)216:1<541::AID-PSSB541>3.0.CO;2-WWOS:000084193900104Acesso restrito2-s2.0-0033242994