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 planewave pseudopotential method within density functional theory. The relaxed geometry shows a tilt of 26.5 degrees of the top-layer B-Sb atomic chain, a result typical of non-nitride III-V(110) surfaces. Four surface electronic states have been identi fi ed. 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 di ff erence and the small B core without any p electrons.