The surface structures of AlN and InN were investigated using ab initio calculations based upon density functional theory within the generalized gradient approximation. The surface energies obtained from total energy calculations were studied for various (2 x 2) geometries of cation-terminated (00•1) surfaces and anion-terminated (00•1) surfaces of AlN and InN, with hydrogen in a carrier gas. It was found that structures with N–H bonds were favourable under a hydrogen ambient while, in the absence of hydrogen, the structures with metal adatoms and N adatoms tended to be stable under metal-rich conditions and N-rich conditions, respectively.

Theoretical Analysis for Surface Reconstruction of AlN and InN in the Presence of Hydrogen. H.Suzuki, R.Togashi, H.Murakami, Y.Kumagai, A.Koukitu: Japanese Journal of Applied Physics, 2007, 46, 5112-5