Ab initio study of some fundamental properties of the M3X (M=Cr,V; X=Si,Ge) compounds |
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| Authors: | T. Chihi M. Fatmi M.A. Ghebouli |
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| Affiliation: | 1. Laboratory for Development New Materials and their Characterization (LENMC), University Ferhat Abbas of 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;4. Department of Physics, University Center of Bordj Bou-Arreridj, 34000, Algeria |
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| Abstract: | M3X (M=Cr, V; X=Si, Ge) compounds are studied using first-principles calculations based on the Density Functional Theory (DFT). It is found that the bulk of Cr3X (X=Si, Ge) compounds are comparable to those of Al2O3, the nearest-neighbor distance DM−M and DM−X in these compounds increase and the bulk modulus decrease, there is a strong interaction between M and M (M=Cr the interaction is stronger). Also the interaction between M (M=Cr, V) and X (X=Ge) is negative, an anti-bonding-type interaction is dominant between these atoms. |
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| Keywords: | Ab initio calculation Electronic structure Thermal properties |
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