Self-consistent pseudopotential calculations for the electronic structure of bulk and (111) surface of α-Sn

Abstract

Presents a self-consistent local pseudopotential calculation for the electronic structure of bulk alpha -Sn. Calculated band structure and valence charge density are compared with experiment and other theoretical results. The self-consistent pseudopotential method with a slab geometry is applied to the unreconstructed (111) surface of alpha -Sn. The results for the dangling-bond surface states on relaxed and unrelaxed surfaces are presented and compared with the works of Hirabayashi (1969), and Louis and Elices (1975).