Donostia International Physics Center, 20018 San Sebastián/Donostia, Basque Country, Spain.
J Phys Condens Matter. 2012 Mar 14;24(10):104004. doi: 10.1088/0953-8984/24/10/104004.
We present an ab initio study of the lattice dynamics of the Pb(111) surface. The calculations were carried out within the density-functional theory using a linear response approach in the mixed-basis pseudopotential representation. We observe a rich spectrum of surface localized modes, and make a detailed assignment to measured modes in a recent helium-atom scattering experiment. We find that the inclusion of spin–orbit coupling considerably softens the phonon spectrum of the surface, thereby improving the agreement with experiment significantly.
我们对 Pb(111) 表面的晶格动力学进行了从头算研究。计算是在密度泛函理论框架内，采用混合基赝势表示的线性响应方法进行的。我们观察到丰富的表面局域模谱，并对最近的氦原子散射实验中测量到的模式进行了详细的归属。我们发现，自旋-轨道耦合的包含大大软化了表面的声子谱，从而显著提高了与实验的一致性。
