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

作     者：Cheick Oumar Bamba Richard Inakpenu Yacouba I. Diakite Lashounda Franklin Yuriy Malozovsky Anthony D. Stewart Diola Bagayoko 

作者机构：Department of Physics Southern University and A&M College Baton Rouge LA USA Department of Physics University of Sciences Techniques and Technologies of Bamako Bamako Mali 

出 版 物：《Journal of Modern Physics》 (现代物理（英文）)

年 卷 期：2017年第8卷第12期

页      面：1938-1949页

学科分类：07[理学] 0703[理学-化学] 

主　　题：Density Functional Theory BZW-EF Method Accurate Calculated Properties 

摘      要：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 Åand c = 4.3772 Åat 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.