Theoretical Investigation of the Structural, Electronic, Dynamical and Thermal Properties of YSn3 and YPb3

Kilicarslan A., Salmankurt B. , Duman S.

32nd International Physics Congress of Turkish-Physical-Society (TPS), Bodrum, Turkey, 6 - 09 September 2016, vol.1815 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1815
  • Doi Number: 10.1063/1.4976478
  • City: Bodrum
  • Country: Turkey


We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.