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

[摘要] We present ab initio local-density-functional electronic structure calculations for the (111) and ((1) over bar (1) over bar (1) over bar) surfaces of cubic BN. The energetically stable reconstructions, namely, the N adatom, N-3 triangle models on the (111), the (2x1), boron, and nitrogen triangle patterns on the ((1) over bar (1) over bar (1) over bar) surface are investigated. Band structure and properties of the surface states are discussed in detail.

[关键词] POLAR SEMICONDUCTOR SURFACES;TOTAL-ENERGY CALCULATIONS;WAVE BASIS-SET;2X2 RECONSTRUCTIONS;MOLECULAR-DYNAMICS;ABINITIO THEORY;BORON NITRIDES;TRANSITIONS;GAAS(111);METALS