Ab initioself-consistent study of the electronic structure and properties of cubic boron nitride

Abstract

We present the results of a first-principles fully self-consistent study of the electronic properties of cubic boron nitride in the local-density formalism using our previously published numerical-basis-set linear combination of atomic orbitals scheme. The resulting band structure shows considerable disagreement with previously published orthogonalized-plane-wave, augmented-plane-wave, and pseudopotential studies. A detailed study of the ground-state properties of the system, such as x-ray scattering factors, cohesive energy, equilibrium lattice constant, and their behavior under pressure, yields very good agreement with available experimental data. Reasonably good agreement is obtained for excited state properties determined by optical and x-ray absorption measurements. The bonding characteristics in this prototype of III-V compounds are discussed in detail and compared with results of our previous study of its isoelectronic homopolar analog, diamond, and with studies on the hexagonal graphitelike modification of BN.