Pressure induced phase transformation and electronic properties of AlAs

Abstract We have performed the first-principle study to analyze the structural and electronic properties of aluminum arsenide under the application of pressure. The computations have been carried out using the ground state total energy calculation approach of the system. The first-principle approach has been used to compute the stability of various phases of AlAs, like original zinc blende (B3), intermediate NiAs (B8), NaCl (B1) and CsCl (B2) type as a function of pressure. The study observes a B3–B8, B3–B1 and B3–B2 transitions at 6.99 GPa, 8.18 GPa and 73.43 GPa. The computed phase transition pressures, lattice parameters, bulk modulus, and energy gaps are in good agreement with their experimental as well as theoretical counterparts. Band structure and density of states analysis have also been performed and results have been discussed in detail.