Ab initio calculations of the structure, electronic states and phonon dispersion of the BSb(110) surface

We have studied the structural and electronic properties of BSb(110) by employing plane-wave pseudopotential method within density functional theory. The relaxed geometry shows a tilt of 26.50 of the top-layer B-Sb atomic chain, a result typical of non-nitride III-V(110) surfaces. Four surface electronic states have been identified. Several surface phonon branches have been determined from the application of a density-functional linear response theory. The eigensolutions of some of the surface modes are explained in terms of the large cation-anion mass difference and the small B core without any p electrons