Accurate, Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN)

We present an ab-initio, self – consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (h-BN). We performed a generalized minimization of the energy using successive, self-consistent calculations with augmented basis sets.The method leads to the ground state of the material, in verifiable manner, without employing over-complete basis sets. 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 4.37 eV, obtained with room temperature experimental lattice constants of a = 2.504 Å and c = 6.661 Å, is in excellent agreement with the measured value of 4.3 eV. 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 band, total and partial densities of states are in agreement with corresponding, experimental findings.