Dynamical behaviour in the boron III-V group: A first-principles study

We report first-principles calculations of the structural, electronic and dynamical properties of the zinc-blende materials BP, BAs and BSb. The ground-state and electronic properties, i.e., the lattice constant, the bulk moduli and band structure, are calculated using a plane-wave pseudopotential method within the density functional theory. A linear-response approach to the density functional theory is used to derive the high-frequency dielectric constants, the Born effective charges, and the phonon frequencies. Our results are in good agreement with numerous experimental and theoretical data where available, and provide predictions where they are not.