A theoretical investigation of ideal III–V (211) surfaces

Ab-initio methods are used for the first time to investigate the geometrical and electronic structure of ideal III–V (211) semiconductor surfaces. Very large relaxations are found, and the (211)A and (211)B type surfaces show extensive differences in the atomic positions of the topmost atomic layers. Smaller but distinct differences in atomic relaxations between GaAs and other III–V systems are also found and properly explained. All surfaces become metallic due to the dangling bonds, and a variety of surface states and resonances are investigated.