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Title: Structural, elastic, electronic and phonon properties of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) spinel from density functional theory

First-principle calculations of structural, electronic, elastic and phonon properties of SnMg{sub 2}O{sub 4}, SnZn{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} compounds are presented, using the pseudo-potential plane waves approach based on density functional theory (DFT) within the generalized gradient approximation (GGA). The computed ground state structural parameters, i.e. lattice constants, internal free parameter and bulk modulus are in good agreement with the available theoretical results. Our calculated elastic constants are indicative of stability of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) compounds in the spinel structure. The partial density of states (PDOS) of these compounds is in good agreement with the earlier ab-initio calculations. The phonon dispersion relations were calculated using the direct method. Phonon dispersion results indicate that SnZn{sub 2}O{sub 4} is dynamically stable, while SnMg{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} are unstable.
Authors:
 [1] ;  [2]
  1. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara (Turkey)
  2. Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40100 Kırşehir (Turkey)
Publication Date:
OSTI Identifier:
22307927
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; APPROXIMATIONS; CADMIUM OXIDES; DENSITY FUNCTIONAL METHOD; DISPERSION RELATIONS; ELASTICITY; ELECTRONIC STRUCTURE; ENERGY-LEVEL DENSITY; GROUND STATES; LATTICE PARAMETERS; MAGNESIUM OXIDES; PHASE STABILITY; PHONONS; POTENTIALS; SPINELS; TIN COMPOUNDS; ULTIMATE STRENGTH; WAVE PROPAGATION; ZINC OXIDES