Ab-initio Calculations of Electronics, Transport and Related Properties of Hexagonal Boron Nitride (h-BN)

We present an ab-initio, self - consistent density functional theory (DFT) description of electronic and related properties of hexagonal boron nitride (h-BN). We used a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. Our implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), ensures the full physical content of the results of our calculations, as per the derivation of DFT [AIP advances, 4, 127104 (2014)]. Our calculated band gap of 4.37 eV, obtained with a room temperature experimental lattice constants of a = 2.504 Å and c = 6.661 Å, is in good agreement with the measured value. The hybridization of valence s and p states, as per our calculated, partial densities of states, is in agreement with corresponding, experimental findings.