Theoretical prediction of the structural, elastic, electronic and thermodynamic properties of V3M (M = Si, Ge and Sn) compounds

Density functional theory (DFT), is used in our calculations to study the V3M (M = Si, Ge and Sn) compounds, we are found that V3Sn compound is mechanically unstable because of a negative C-44 = -19.41 GPa. For each of these compounds considered, the lowest energy structure is found to have the lowest N(E-f) value. Also there is a strong interaction between V and V, the interaction between M (M = Si, Ge, Sn) and V (M and M) is negative, not including Si [Sn]. In phonon density of states PDOS. the element contributions varies from lighter (high frequency) to heaviest (low frequency). (C) 2012 Elsevier Ltd. All rights reserved.