Pseudopotential band structures of rocksalt MgO, ZnO, and Mg1−xZnxO
2006; American Institute of Physics; Volume: 88; Issue: 13 Linguagem: Inglês
10.1063/1.2188382
ISSN1520-8842
AutoresDaniel Fritsch, Heidemarie Schmidt, Marius Grundmann,
Tópico(s)ZnO doping and properties
ResumoThe 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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