Theoretical study of point defects in GaN and AlN; lattice relaxations and pressure effects
I. Gorczyca
High Pressure Research Center
A. Svane, N. E. Christensen
Institute of Physics and Astronomy, University of Aarhus
This article was received on Saturday, June 7, 1997 and
accepted on Monday, August 18, 1997. Abstract
Native defects and some common dopants (Mg, Zn, and C) in cubic GaN and AlN are examined by means of ab initio theoretical calculations using two methods: i) the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation; ii) a supercell approach in connection with the full-potential linear muffin-tin-orbital method. We apply the first method to look mainly at the energetic positions of the defect and impurity states in different charge states and their dependence on hydrostatic pressure. The second method allows us to study lattice relaxations. Whereas small relaxations are found near vacancies and substitutional Mg and Zn, the calculations predict large atomic displacements around antisite defects and the substitutional carbon impurity on the cation site. Outline
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Cite this article as: MRS Internet J. Nitride Semicond. Res. 2, 18(1997).
last updated Sunday, December 20, 1998 4:09:22 PM.© 1997-1998 The Materials Research Society
