Donostia International Physics Center (DIPC), P. de Manuel Lardizabal 4, 20080 San Sebastián/Donostia, Basque Country, Spain.
J Phys Chem A. 2011 Jun 30;115(25):7352-5. doi: 10.1021/jp201081s. Epub 2011 Jun 3.
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%.
我们进行了一项从头算研究，考察了自旋轨道耦合对 Tl(0001) 表面动力学性质以及表面处电子-声子相互作用的影响。基于密度泛函理论的计算采用线性响应方法和混合基赝势方法进行。结果表明，自旋轨道效应对表面声子谱和费米面处电子-声子相互作用的影响较弱，但共同导致电子-声子耦合强度降低 16%。
