Accurate, Ground State Electronic and Transport Properties of h- BN

We present an ab-initio, density functional theory (DFT) description of ground state 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.We implemented the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin (BZW-EF). The method leads to the ground state of the material, in verifiable manner, without employing over-complete basis sets. Consequently, our results possess the full, physical content of DFT, as per the second DFT theorem [AIP Advances, 4, 127104 (2014)]. We report the ground state band structure, band gap, total and partial densities of states, and electron and holes effective masses. Our calculated, indirect band gap of 4.3 eV is in excellent agreement with the measured value. The valence band maximum is slightly to the left of the K point, while the conduction band minimum is at the M point. Our calculated total width of the valence, total and partial densities of states are in agreement with corresponding, experimental findings.