First principles predictions of intrinsic defects in aluminum arsenide, AlAs : numerical supplement.

Schultz, Peter Andrew

关键词: ALUMINIUM;    DEFECTS;    FUNCTIONALS;    PHYSICS;   

DOI  :  10.2172/1039396
RP-ID  :  SAND2012-2938
PID  :  OSTI ID: 1039396
Others  :  TRN: US201209%%545

学科分类：物理（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

This Report presents numerical tables summarizing properties of intrinsic defects in aluminum arsenide, AlAs, as computed by density functional theory. This Report serves as a numerical supplement to the results published in: P.A. Schultz, 'First principles predictions of intrinsic defects in Aluminum Arsenide, AlAs', Materials Research Society Symposia Proceedings 1370 (2011; SAND2011-2436C), and intended for use as reference tables for a defect physics package in device models.