Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study

摘要

We present ab initio local-density-functional electronic structurecalculations for the (111) and (-1-1-1) surfaces of cubic BN. The energeticallystable reconstructions, namely the N adatom, N3 triangle models on the (111),the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface areinvestigated. Band structure and properties of the surface states are discussedin detail.