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Investigation on structural, electronic, magnetic and thermodynamic properties of antiperovskites Mn₃XC (X=Al, Zn and Ga)

Corrections for this article
- Erratum: Investigation on structural, electronic, magnetic and thermodynamic properties of antiperovskites Mn₃XC (X=Al, Zn and Ga)

D. M. Hoat

Computational Laboratory for Advanced Materials and Structures Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam

Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam

E-mail Address: dominhhoat@tdtu.edu.vn

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https://doi.org/10.1142/S0217979219503375Cited by:4 (Source: Crossref)

Abstract

The structural, electronic, magnetic properties of Mn₃XC (X=Al, Zn and Ga) antiperovskites have been investigated using first principles calculations based on Full-Potential Linearized Augmented Plane-Wave (FP-LAPW) method. Generalized Gradient Approximation with parameterization by Perdew (GGA-PBESol) is used to take into account the electron exchange–correlation interaction. Structural optimization is performed by fitting calculated data (energy-volume) to Birch–Murnaghan equation of state. Lattice constants increase in the order Mn₃AlC $\to$ Mn₃GaC $\to$ Mn₃ZnC. Electronic results show that there is no bandgap near the Fermi level. While the magnetism in these compounds is derived mainly from Mn atom. Finally, thermodynamic properties, including bulk modulus, heat capacities, thermal expansion and Grüneisen parameter, are computed using quasi-harmonic Debye model and analyzed in detail.

Keywords:

PACS: 71.20.Ps, 73.40.Kp, 62.20.Dc, 61.50.Kj

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