Lattice dynamic's and equilibrium properties of boron phosphide: a first-principles study

The zinc-blende boron compound BP is one of the promising III-V semiconductors. The density functional linear response approach is used to explore the lattice dynamics and equilibrium properties of it. The complete phonon dispersions and corresponding phonon density of states (DOS) are computed. Simultaneously, we also make a systematic research on the thermodynamical quantities, bulk modulus, shear modulus, elastic constants, dielectric constant, piezoelectric constant, internal strain, and electron band eigenvalues of it. Our results are in reasonably good agreement with numerous experimental and theoretical investigations where available, and provide predictions where they are not.