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

TL;DR

This study uses ab initio local-density-functional calculations to analyze the electronic structure and surface reconstructions of the (111) and (-1-1-1) surfaces of cubic BN, revealing stable configurations and surface state properties.

Contribution

It provides a detailed ab initio analysis of surface reconstructions and electronic properties of cubic BN surfaces, identifying stable models and surface state characteristics.

Findings

Identification of stable surface reconstructions for cubic BN surfaces.

Detailed band structure and surface state properties.

Insights into the electronic behavior of specific surface models.

Abstract

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