Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces

Relaxations at nonpolar surfaces of semiconductor III-V compounds result from a competition between dehybridization and charge transfer. First-principles calculations for the (110) and (10 (1) over bar 0) faces of zinc-blende and wurtzite AlN, GaN, and InN reveal an anomalous behavior as compared with ordinary III-V semiconductors. Additional calculations for GaAs and ZnO suggest close analogies with the latter. We interpret our results in terms of the larger ionicity (charge asymmetry) and bonding strength (cohesive energy) in the nitrides with respect to other III-V compounds, both essentially due to the strong valence potential and absence of p core states in the lighter anion. The same interpretation applies to Zn IT-VI compounds. [S0165-1829(99)00211-8]