Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate

Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate

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...

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...

CHAP TER 3 CATALYTIC ACTIVITY OF ZINC OXIDES Catalytic activity of zinc oxides

Synthesis and characterization of nanocrystalline spinel Zinc ferrite prepared by sol-gel auto-combustion technique

Sol–gel auto-combustion is a unique combination of the combustion and the chemical gelation processes. In this work, nanosize (d) powders with compositions of ZnFe2O4 were synthesized by sol–gel combustion method. The puffy, porous brown powders as-combusted was calcined at the temperature of 750–1000◦C for 4 h. These powders are characterized by X-ray diffraction and scanning electron microsco...

Synthesis and local structure of doped nanocrystalline zinc oxides

Nanocrystalline zinc oxides are produced by chemical vapor synthesis and characterized by x-ray diffraction, high resolution transmission electron microscopy, nitrogen sorption, and extended x-ray absorption fine structure. Dopant elements aluminum, gallium, and indium influence the particle size of the powders as well as lattice parameters and local structure. The different effects of the thre...