<i>Ab-Initio</i> Computations of Electronic, Transport, and Structural Properties of <i>zinc-blende</i> Beryllium Selenide (<i>zb</i>-BeSe)

Abstract

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.