Plane-wave pseudopotential study on mechanical and electronic properties for group III-V binary phases

摘要

The result of first-principles density functional calculations of the bulk modulus and related structural and electronic properties of the total 25 group III-V binary phases with zinc-blende and pressures is also studied.It is found that the bulk modulus is more sensitive to the local atom configuration than the lattice structure.The crystallographic geometryf plays an important role in the electronic property of these phases.