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Title: Electronic structure of spinel oxides ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}: A first principle study

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.
Authors:
; ;  [1] ;  [2]
  1. Department of Applied Physics, Indian School Of Mines, Dhanbad, Jharkhand-826004 (India)
  2. Crystal Growth Centre, Anna University, Chennai-600 025 (India)
Publication Date:
OSTI Identifier:
22488782
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; LATTICE PARAMETERS; MUFFIN-TIN POTENTIAL; SCANDIUM OXIDES; SPHERES; SPINELS; ULTIMATE STRENGTH; VALENCE; YTTRIUM OXIDES; ZINC; ZINC COMPOUNDS