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

Schultz, Peter Andrew

Sandia National Laboratories

关键词: Aluminium;    Defects;    Physics;    Functionals;    71 Classical And Quantum Mechanics, General Physics;   

DOI  :  10.2172/1039396
RP-ID  :  SAND2012-2938
RP-ID  :  AC04-94AL85000
RP-ID  :  1039396

美国|英语

来源: UNT Digital Library

【 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.