Electronic structure of spinel oxides ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}: A first principle study
- Department of Applied Physics, Indian School Of Mines, Dhanbad, Jharkhand-826004 (India)
- Crystal Growth Centre, Anna University, Chennai-600 025 (India)
The electronic structure spinel ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4} 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 Γ is found to value 3.9 eV for ZnSc{sub 2}O{sub 4} and 3.4 eV for ZnY{sub 2}O{sub 4}. The systematic decrease in the gap is attributed to the presence of 3d orbital’s of Zn and Sc/Y and the associated p–d hybridization in the upper valence band of ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}. The value of lattice parameters, band gap, bulk modulus, are deduced and reported for the first time to our knowledge.
- OSTI ID:
- 22488782
- Journal Information:
- AIP Conference Proceedings, Vol. 1675, Issue 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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