Otro
Relaxation effects on the negatively charged Mg impurity in zincblende GaN
Registro en:
Physica Status Solidi (B) Basic Research, v. 216, n. 1, p. 541-545, 1999.
0370-1972
10.1002/(SICI)1521-3951(199911)216:1<541::AID-PSSB541>3.0.CO;2-W
WOS:000084193900104
2-s2.0-0033242994
Autor
Teles, L. K.
Scolfaro, L. M. R.
Leite, J. R.
Ramos, L. E.
Tabata, A.
Castineira, J. L. P.
As, D. J.
Resumen
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.