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

Journal Article · Mon Oct 06 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4897713· OSTI ID:22307927

Uğur, Gökay ^[1]; Candan, Abdullah ^[2]

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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)

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.

• OSTI ID: 22307927
• Journal Information: AIP Conference Proceedings, Vol. 1618, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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