Abstract
Three major surface related bands, S1, S2, and surface resonance, of Be (10 1̄ 0) dispersing in the large projected bulk band gaps from Ā to Γ̄ are reexamined by first-principles calculations. A comparison between experimentally and theoretically determined surface electronic structure reveals that charge redistribution dictates and explains the observed abnormal inward relaxation (T=0) and thermal contraction (T>0) of the surface lattice structure. Through first-principles calculations, possible mechanisms of this synergistic interplay between the electronic and lattice structures are proposed. © 2008 The American Physical Society.