Theoretical study of III–V yttrium compounds

We have performed ab initio self-consistent calculations based on the full potential linear augmented plane wave method with the generalized gradient approximation to investigate the structural and the electronic properties of the less known yttrium III–V compounds: YN, YP, YAs and YSb in the rock-salt and cesium chloride structures. Ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are reported in both NaCl (B1) and CsCl (B2) structures as well as structural transition pressure. We also give the band structure at equilibrium lattice constant and at transition pressure. Our results are in good agreement with numerous experimental and theoretical data where available, and provide predictions where they are not.