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 x i), (2 x i ) and several (2 x 2) patterns, are examined. Stable phases as a function o f nitrogen chemical potential are predicted. Two phases were found to be st able: in a B-rich environment the N adatom model, while in an N-rich enviro nment the nitrogen triangle pattern has the lowest energy. Atomic and band structure of the stable reconstruction models are discussed. (C) 2000 Elsev ier Science B.V. All rights reserved.