Ab initio and full-zone k·p computations of the electronic structure of wurtzite BeO

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 a new full-zone kmiddotp model using two expansion points (Gamma and L). Very good agreement has been achieved over the entire Brillouin zone for the 6 upper valence bands and the 4 lower conduction bands. The parameters of a standard six-band kmiddotp model have also been determined.