Physics – Condensed Matter – Materials Science
Scientific paper
1998-05-19
Physics
Condensed Matter
Materials Science
RevTeX 7 pages, 8 figures included; also available at http://kalix.dsf.unica.it/preprints/; improved after review
Scientific paper
10.1103/PhysRevB.59.8026
Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende 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 II-VI compounds.
Bosin Andrea
Cappellini Giancarlo
Filippetti Alessio
Fiorentini Vincenzo
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