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Ab Initio Calculation of Vacancy Formation Energy in Antiperovskite Mn3GaC
ПЕРВОПРИНЦИПНОЕ ВЫЧИСЛЕНИЕ ЭНЕРГИИ ФОРМИРОВАНИЯ ВАКАНСИЙ В АНТИПЕРОВСКИТЕ Mn3GaC

D.R. Baigutlin, Chelyabinsk State University, M.A. Zagrebin, V.V. Sokolovskiy, V.D. Buchelnikov, Chelyabinsk State University, South Ural State University, Chelyabinsk State University, National University of Science and Technology "MISiS", Chelyabinsk State University, National University of Science and Technology "MISiS"
2019 Bulletin of the South Ural State University series Mathematics Mechanics Physics  

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In this article, we presented the ab initio calculation of vacancy formation energy according to Schottky in the alloy Mn 3 GaC. Calculations were carried out in the frameworks of the density functional theory (DFT), implemented in VASP software package. For approximation of the exchange-correlation functional, the generalized gradient approximation in the Perdew-Burke-Ernzerhof formulation was used. It was shown that for the alloy under research, the most energetically favorable formation of a
more » ... vacancy is in the place of C atom; formation of vacancies in places of Mn atoms is also beneficial, whereas the Ga vacancies are energetically unfavorable. Also, the concentration of vacancies at a finite temperature was calculated. It was shown that Mn and C vacancies have almost identical equilibrium concentration at a nonzero temperature; at that, the concentration of Ga vacancies is negligibly small. In addition, elastic moduli for various magnetic orderings (ferromagnetic, noncollinear, and antiferromagnetic) in the alloy under research were calculated. Using the quasi-harmonic Debye model, the Helmholtz free energy curves were constructed. Using these curves, it was also shown that Schottky monovacancies do not destabilize the ferromagnetic phase. Stability of the ferromagnetic phase is due to the large contribution of magnetic entropy to the Helmholtz free energy for the alloy under research.
doi:10.14529/mmph190208 fatcat:6affwgmoxffvzc42bretnshc4y
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D.R. Baigutlin, Chelyabinsk State University, M.A. Zagrebin, V.V. Sokolovskiy, V.D. Buchelnikov, Chelyabinsk State University, South Ural State University, Chelyabinsk State University, National University of Science and Technology "MISiS", Chelyabinsk State University, National University of Science and Technology "MISiS". "Ab Initio Calculation of Vacancy Formation Energy in Antiperovskite Mn3GaC." Bulletin of the South Ural State University series Mathematics Mechanics Physics 11.2 (2019) 58-64