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

作者：Tutuncu H M^*; Srivastava G P

来源：Surface Science, 2015, 637: 101-105.

DOI：10.1016/j.susc.2015.03.027

• Density functional theory
• Clean surface
• Relaxation
• Phonons

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.

• 出版日期2015-8