Pressure-induced phase transition in Ga_1−xIn_xAs:ab initiostudy

Abstract

The high pressure phase transitions in Ga 1−x In x As (x=0.25, 0.5 and 0.75) alloys have been investigated using the ab initio density functional theory approach. The total energies and ground state properties have been analyzed using both the local density as well as generalized gradient approximations as exchange-correlation functionals. The study computes the structural phase transition in Ga 1−x In x As from its most stable zinc-blende- (B3) type phase to hypothetical rocksalt- (B1) type phase in the pressure range of 3–14 GPa. The observed transition pressures for the host binary compounds are in close agreement with their experimental/theoretical counterparts. The effect of introduction of indium in GaAs has also been analyzed on the lattice parameter, bulk modulus and transition pressure.