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Title: First principles study of the structural, elastic, electronic and phonon properties of CdX{sub 2}O{sub 4} (X=Al, Ga, In) spinel-type oxides

We have performed ab-initio calculations of the structural, electronic, elastic and dynamical properties for the spinel compounds CdX{sub 2}O{sub 4} (X=Al, Ga, In) using the plane wave pseudo-potential method within the generalized gradient approximation (GGA). The calculated lattice parameters, elastic constants for these compounds are in good agreement with the previous calculated values. The computed direct band gaps of CdAl{sub 2}O{sub 4}, CdGa{sub 2}O{sub 4} and CdIn{sub 2}O{sub 4} are 2.90 eV, 1.92 eV and 1.16 eV, respectively. The lattice vibrations were calculated by direct method. The calculated phonon dispersion curves show that all compounds are dynamically stable in the spinel structure.
Authors:
 [1] ;  [2]
  1. Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40100 Kırşehir (Turkey)
  2. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara (Turkey)
Publication Date:
OSTI Identifier:
22307924
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINATES; APPROXIMATIONS; CADMIUM COMPOUNDS; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; GALLIUM OXIDES; INDIUM OXIDES; LATTICE PARAMETERS; LATTICE VIBRATIONS; PHONONS; POTENTIALS; SPINELS; WAVE PROPAGATION; YOUNG MODULUS