Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4and ZnIn2O4
نویسندگان
چکیده
منابع مشابه
Electronic structure of spinel oxides: zinc aluminate and zinc gallate
The electronic structure of zinc aluminate (ZnAl2O4) and that of zinc gallate (ZnGa2O4) were studied by the self-consistent tight-binding linearized muffin-tin orbital method with the atomic sphere approximation. The calculated results predict these zinc-based spinel oxides to be direct-gap materials. The direct gap at 0 is found to be 4.11 eV for ZnAl2O4 and 2.79 eV for ZnGa2O4. With reference...
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Stoichiometric zinc aluminate (ZnAl2O4) and zinc gallate (ZnGa2O4) are simulated in the framework of the shell model, for which a new set of two-body interatomic potential parameters has been developed. Using these parameters, a reasonable prediction is made for elastic and dielectric constants of ZnAl2O4 and ZnGa2O4. Both oxides are stable against decomposition to the component oxides. The fit...
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ژورنال
عنوان ژورنال: New Journal of Physics
سال: 2011
ISSN: 1367-2630
DOI: 10.1088/1367-2630/13/6/063002