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Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

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Abstract

In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn2PtV using density functional theory. Generalized gradient approximation (GGA) and GGA + U, where U is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA + U both present metallic nature for the compound. The calculated magnetic moment of 4.87 μB was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (B), specific heat at constant volume (Cv), Grüneisen parameter (γ), and Debye temperature (θD) have been predicted with temperature and pressure variation, using quasi-harmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 1012 WK−2 m−1 s−1 at 1000 K; hence, the material can find its possible application in waste heat management.

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  1. Sajad Ahmad Dar

    Present address: Department of Physics, Govt. Degree College Nowshera, Jammu and Kashmir, 185151, India

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  1. Department of Physics, Govt. Motilal Vigyan Mahavidyalaya College, Bhopal, MP, 462008, India

    Sajad Ahmad Dar

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Dar, S.A. Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study. J Mol Model 26, 35 (2020). https://doi.org/10.1007/s00894-020-4290-2

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  • DOI: https://doi.org/10.1007/s00894-020-4290-2

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