Materials Chemistry and Physics, Vol.82, No.2, 471-477, 2003
Ab initio study of electronic properties of zincblende AlN and deformation potentials under hydrostatic stress
We report ab initio calculations of the structural and electronic properties of zincblende AIN. The electronic energy levels and ionicity character are studied under hydrostatic pressure effect. Several deformation potentials are obtained. The study is focused on the all electron full potential-linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). Our results are compared with other theoretical works. A good agreement is found. (C) 2003 Elsevier B.V. All rights reserved.