Transition metal defects in group-III nitrides: An ab initio calculation of hyperfine interactions and optical transitions
Abstract
We present ab initio calculations for 3d transition metal point defects and for defect pairs in group-III nitrides with a special emphasis on charge transfer energies, hyperfine interactions, and internal optical transition energies. Our LMTO-ASA Green's function total energy calculations show VacN-TM pairs to be tightly bound in semiconducting and in n-type GaN and AlN with pair formation energies in excess of 1 eV. We show that in the framework of density functional theory reliable total energies are obtained for excited states, if the levels involved are represented by a single determinantal state within a 3dN basis. Our optical transition energies agree fairly well with the experiments.
- Publication:
-
Physical Review B
- Pub Date:
- February 2001
- DOI:
- 10.1103/PhysRevB.63.075204
- Bibcode:
- 2001PhRvB..63g5204G
- Keywords:
-
- 71.55.Eq;
- 76.30.Fc;
- III-V semiconductors;
- Iron group ions and impurities