Ab initio investigation of surface phonons on the (001) surface of KCl

Abstract

We present an ab initio investigation of localised and resonant phonons on the relaxed KCl(001) surface. Our calculated results are in good accordance with recent high-resolution helium atom scattering measurements. The energy locations and atomic displacement patterns corresponding to a few characteristic surface phonons, such as the Rayleigh, Love, Wallis and Lucas modes, have been identified, and compared and contrasted with their counterparts obtained from a previous shell model calculation. (C) 2015 Elsevier B.V. All rights reserved.