We report details of our ab-initio, self-consistent density functional theory (DFT) calculations of electronic and related properties of wurtzite beryllium oxide (w-BeO). Our calculations were performed using a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. Unlike previous DFT studies of BeO, the implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by the work of Ekuma and Franklin (BZW-EF), ensures the full physical content of the results of our calculations, as per the derivation of DFT. We present our computed band gap, total and partial densities of states, and effective masses. Our direct band gap of 10.30 eV, reached by using the experimental lattice constants of a = 2.6979 Å and c = 4.3772 Å at room temperature, agrees very well the experimental values of 10.28 eV and 10.3 eV. The hybridization of O and Be p states in the upper valence bands, as per our calculated, partial densities of states, are in agreement with corresponding, experimental findings.

We report results from several ab-initio computations of electronic, transport and bulk properties of zinc-blende beryllium selenide (zb-BeSe). Our nonrelativistic calculations utilized a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). The key distinction of our calculations from other DFT calculations is the implementation of the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in the LCAO formalism. Our calculated, indirect band gap is 5.46 eV, from Г to a conduction band minimum between Г and X, for a room temperature lattice constant of 5.152 Å. Available, room temperature experimental band gaps of 5.5 (direct) and 4-4.5 (unspecified) point to the need for additional measurements of this gap. Our calculated bulk modulus of 92.35 GPa is in excellent agreement with experiment (92.2 ± 1.8 GPa). Our predicted equilibrium lattice constant and band gap, at zero temperature, are 5.0438 Å and 5.4 eV, respectively.