Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO)

Abstract

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.

First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs)

“…Consequently, our results reflect the full, physical content of the DFT and agree with corresponding, experimental values. It is apparent through this work, and others from our group [ 39 , 40 , 45 , 46 , 47 , 48 , 49 , 50 , 51 ], that the long-standing failure of DFT calculations to describe or to predict electronic properties of materials is due to the said calculations and not to DFT.…”

“…This second equation can be taken as a constraint on the Kohn–Sham equation (KS). Many details on the BZW or even the BZW-EF method can be accessed by consulting previous articles [ 39 , 45 , 46 , 47 , 48 , 49 , 50 , 51 ].…”

“…Two energies are considered to be the same or to be identical if they are equal within the uncertainty of 0.005 eV of our computations. Among these last three consecutive calculations, only the first one, which has the smallest basis set, provides the description of the ground state of the material [ 39 , 40 , 45 , 46 , 47 , 48 , 49 , 50 , 51 ]. The basis set of this calculation is the optimal basis set.…”