Surface state influence on the surface lattice structure in Be(101̅ 0)

[[abstract]]Three major surface related bands, S1, S2, and surface resonance, of Be(101̅ 0) dispersing in the large projected bulk band gaps from A̅ to Γ̅ 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.[[fileno]]2010120010015[[department]]物理