Theoretical prediction of the structural,elastic, electronic and thermodynamic properties of V3M (M = Si,Ge and Sn) compounds |
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| Authors: | T. Chihi M. Fatmi |
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| Affiliation: | 1. Laboratory for Elaboration of New Materials and Characterization (LENMC), University of Ferhat Abbas, Setif 19000, Algeria;2. Research Unit on Emerging Materials (RUEM), University of Ferhat Abbas, Setif 19000, Algeria;3. Laboratory of Physics and Mechanics of Metallic Materials (LP3M), University of Ferhat Abbas, Setif 19000, Algeria |
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| Abstract: | 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 C44 = −19.41 GPa. For each of these compounds considered, the lowest energy structure is found to have the lowest N(Ef) 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). |
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| Keywords: | Ab initio calculation Electronic structure Structural properties |
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