Pseudopotential band structures of rocksalt MgO, ZnO, and Mg1-xZnxO

in: Applied Physics Letters (2006)
Fritsch, Daniel; Schmidt, Heidemarie; Grundmann, Marius
The electronic properties of the rocksalt group-II oxides MgO and ZnO are investigated by means of the empirical pseudopotential method. Using a simple empty core model potential and experimentally known low-temperature transition energies of rocksalt MgO and wurtzite ZnO, we obtained cationic model potential parameters for Mg and Zn atoms, respectively. Making use of the transferability of ionic model potential parameters, we obtained one single set of anionic model potential parameters for the O atom. The electronic properties of the Mg1−xZnxO alloy system are investigated by means of the virtual crystal approximation for x_0.5 in the rocksalt phase.

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