Structural, Elastic, Electronic, Magnetic and Vibrational Properties of CuCoMnGa under Pressure

Iyigor A., UĞUR Ş.

International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE), Athens, Greece, 4 - 07 April 2014, vol.1618, pp.193-196 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1618
  • Doi Number: 10.1063/1.4897714
  • City: Athens
  • Country: Greece
  • Page Numbers: pp.193-196
  • Gazi University Affiliated: Yes

Abstract

First principles calculations for the structural, electronic, elastic and phonon properties of the cubic quaternary heusler alloy CuCoMnGa on pressure have been reported by density functional theory (DFT) within generalized gradient approximation (GGA). The calculated values of the elastic constants were used for estimations of the Debye temperatures, the bulk modulus, the shear modulus, the young modulus E, the poisson's ratio sigma and the B/G ratio. The elastic constants satisfy all of the mechanical stability criteria. The electronic structures of the ferromagnetic configuration for CuCoMnGa have a metallic character. The estimated magnetic moment per formula unit is 3.76 mu(B). The phonon dispersion is studied using the supercell approach, and the stable nature at 0.2 GPa pressure is observed.