Phase stability, pressure-induced phase transition and electronic properties of AlX (X = P, As and Sb) compounds from first principle calculations.

Abstract

ABSTRACT Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method approach has been used to investigate the phase stability, pressure-induced phase transition and electronic properties of AlP, AlAs and AlSb compounds. The study has been performed for the zinc blende (B3), rocksalt (B1), wurtzite (B4), NiAs (B8) and CsCl (B2) phases. For structural properties, the Wu-Cohen generalized gradient approximation (WC-GGA) scheme was used while for band structure calculations, in addition to WC-GGA, the modified Becke–Johnson (mBJ) scheme was also used. Results show that the zinc blende phase is most stable amongst the other considered phases. Then the numerical results of the transition pressures have been predicted. The band structure calculations reveal that these compounds adopt a metallic behavior in rocksalt, NiAs and CsCl phases whereas they are semiconductor materials in zinc blende and wurtzite phases.