Physical properties of the non-oxide antiperovskite TaCRu3 by phonon calculations:A comparative study with the VCRu3 and NbCRu3

Hadad, Samira; Mokhtari, Ali

doi:10.61882/jmrph.7.2.96

Physical properties of the non-oxide antiperovskite TaCRu3 by phonon calculations:A comparative study with the VCRu3 and NbCRu3

Authors

Samira Hadad ¹

Ali Mokhtari ²

¹ Physics Faculty, Shahrekord University

² Nanotechnology School, Shahrekord University

https://doi.org/10.61882/jmrph.7.2.96

Abstract

In the present work, we have studied and simulated the electronic, dynamical and elastic properties of the TaCRu₃ compound using QuantunEspreeso code within the framework of density functional theory and density functional perturbation theory in the generalized gradient approximation (GGA). We have concluded some properties of this compound such as metallic and magnetic behavior by obtaining the density of states and band structure.In order to study the dynamicaland elastic properties, at first we have calculated the phonon dispersion and phonondensity of the states and then obtained the elastic constants. Then the bulk,shear and young modulus, lames coefficients, poisons ratio, elastic heterogeneity parameter, Debye temperatureand also ductility parameter are calculated. We have compared the results with available experimental and theoretical data for this compound and also for the NbCRu₃ and VCRu₃ compounds. The lattice parameter is estimated about 2.62 % less than experimental data. For other calculated parameters, there are 0.12 and 22.9 as minimum and maximum percent difference between this work and others theoretical works. These values are predicable in the computational condensed matter physics

Keywords

density functional theory

Pseudopotential

dynamical properties

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