Atomic and electronic structure of the (111) surface of cubic BN: an LDF ab initio study

Ab initio local density functional calculations are presented for the (111) surface of cubic BN. Different reconstructions, namely the (1×1), (2×1) and several (2×2) patterns, are examined. Stable phases as a function of nitrogen chemical potential are predicted. Two phases were found to be stable: in a B-rich environment the N adatom model, while in an N-rich environment the nitrogen triangle pattern has the lowest energy. Atomic and band structure of the stable reconstruction models are discussed.