stumm-mrssp-468-111

Data for reference stumm-mrssp-468-111

Structure, Electronic Properties, Defects, and Doping of AlN Using a Self-Consistent Molecular-Dynamics Method

Petra Stumm, D.A. Drabold

Materials Research Society Symposium Proceedings 468, 111 (1997).

Below is the abstract submitted to the meeting, not the abstract of the published paper:
Molecular dynamics simulations are employed to study native defects and dopants in AlN. We use local basis density functional theory within the local density approximation where charge transfer between the ions is included in a self-consistent fashion^[1]. Employing this code we find reasonable agreement for the band structure compared to other recent calculations, suggesting the suitability of our method to adequately describe AlN. A 96 atom AlN cell is used to study the relaxations and electronic properties of common defects in the crystal structure, including Al and N vacancies and antisites. We analyze the electronic signatures of these defects. The local topology of column-IV impurities in anion and cation sites is studied. We analyze the electronic consequences of these impurities and identify defect donor and acceptor levels. [1] A. Demkov. et al. Phys. Rev. B 52 1618 (1995)

This paper is part of Gallium Nitride and Related Materials II

Contributed by Materials Research Society

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