First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)

We have performed first principles total-energy calculations based on the full-potential augmented plane-wave plus local orbitals (FP-LAPW+lo) method in order to investigate the phase transformations under high pressure of III-phosphide (BP, GaP, AlP, InP) in the zinc-blende, NaCl, CsCl, sc16, cmcm, d-β-tin, NiAs, Immm, and Imm2 structures. The generalized gradient approximation (GGA) was used for the exchange and correlation energy density functional. Our work relates directly to recent experimental work on III-phosphide compounds. The ground-state properties such as lattice parameter, bulk modulus and its pressure derivative as well as the structural phase stability. Along with previous work, we now have enough theoretical results to support a different systematics of the high-pressure phases of III-phosphide compounds.