Surface state influence on the surface lattice structure in Be (10 1̄ 0)
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.
Publication Source (Journal or Book title)
Physical Review B - Condensed Matter and Materials Physics
Tang, S., Jeng, H., Hsue, C., Ismail., Sprunger, P., & Plummer, E. (2008). Surface state influence on the surface lattice structure in Be (10 1̄ 0). Physical Review B - Condensed Matter and Materials Physics, 77 (4) https://doi.org/10.1103/PhysRevB.77.045405