The effect of spin-orbit coupling on the surface dynamical properties and electron-phonon interaction of Tl(0001)

J Phys Chem A. 2011 Jun 30;115(25):7352-5. doi: 10.1021/jp201081s. Epub 2011 Jun 3.

Abstract

We present an ab initio study of the effect of spin-orbit coupling on the dynamical properties of the Tl(0001) surface as well as on the electron-phonon interaction at the surface. The calculations based on density-functional theory were carried out using a linear response approach and a mixed-basis pseudopotential method. It is shown that the spin-orbit effects on the phonon spectrum and the electron-phonon interaction at the Fermi level of the surface are weak but conspire to a reduction in the electron-phonon coupling strength by 16%.