Ab initio, nonlocal pseudopotential, and full-zone $${k \cdot p}$$ computation of the electronic structure of wurtzite BeO

Abstract

Ab initio computations of the structural and electronic properties of wurtzite BeO have been performed with the codes of the abinit project, and the resulting band structure has been approximated with the nonlocal empirical pseudopotential method and a new full-zone \({k \cdot p}\) model using two expansion points (Γ and L). The very good overall quality demonstrated by both empirical approaches should allow their application to the accurate yet numerically efficient description of the electronic structure of the BeZnO materials system.