First Principles Study of the Structural, Elastic, Electronic and Phonon Properties of CdX2O4 (X=Al, Ga, In) Spinel-Type Oxides


CANDAN A., UĞUR G.

International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE), Athens, Greece, 4 - 07 April 2014, vol.1618, pp.182-185 identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1618
  • Doi Number: 10.1063/1.4897711
  • City: Athens
  • Country: Greece
  • Page Numbers: pp.182-185

Abstract

We have performed ab-initio calculations of the structural, electronic, elastic and dynamical properties for the spinel compounds CdX2O4 (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 CdAl2O4, CdGa2O4 and CdIn2O4 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.