Author(s)

Cheick Oumar Bamba¹, Richard Inakpenu¹, Yacouba I. Diakite², Lashounda Franklin¹, Yuriy Malozovsky¹, Anthony D. Stewart¹, Diola Bagayoko¹

¹Department of Physics, Southern University and A&M College, Baton Rouge, LA, USA.
²Department of Physics, University of Sciences, Techniques and Technologies of Bamako, Bamako, Mali.

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.

Density Functional Theory, BZW-EF Method, Accurate, Calculated Properties

Bamba, C. , Inakpenu, R. , Diakite, Y. , Franklin, L. , Malozovsky, Y. , Stewart, A. and Bagayoko, D. (2017) Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO). Journal of Modern Physics, 8, 1938-1949. doi: 10.4236/jmp.2017.812116.