Ab initio calculations of structural, electronic and dynamical properties of BeSe(1 1 0) surface

Abstract

We use an ab initio pseudopotential method within the local-density approximation to determine the structural and electronic properties of the BeSe(1 1 0) surface. The relaxed geometry of this surface shows tilted cation–anion chains, with the anions being raised. The general pattern of the electronic structure of this surface is similar to that on other II–VI(1 1 0) surfaces. The phonon spectrum and corresponding surface density of states are also calculated using a linear response approach based on the density functional perturbation theory. In our calculations, we have found two localized phonon modes in the acoustic-optical gap region. The atomic displacement patterns of these surface phonon modes are presented and discussed.