Structural, Elastic, Electronic and Phonon Properties of SnX2O4 (X=Mg, Zn, Cd) Spinel from Density Functional Theory

UĞUR G., CANDAN A.

International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE), Athens, Yunanistan, 4 - 07 Nisan 2014, cilt.1618, ss.190-192 identifier identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 1618
  • Doi Numarası: 10.1063/1.4897713
  • Basıldığı Şehir: Athens
  • Basıldığı Ülke: Yunanistan
  • Sayfa Sayıları: ss.190-192
  • Gazi Üniversitesi Adresli: Evet

Özet

First-principle calculations of structural, electronic, elastic and phonon properties of SnMg2O4, SnZn2O4 and SnCd2O4 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 SnX2O4 (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 SnZn2O4 is dynamically stable, while SnMg2O4 and SnCd2O4 are unstable.