1. Structural, electronic, magnetic, elastic and thermodynamic properties of [formula omitted] perovskite.
- Author
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Azouaoui, A., Benzakour, N., Hourmatallah, A., and Bouslykhane, K.
- Subjects
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MONTE Carlo method , *ELASTICITY , *POISSON'S ratio , *ELASTIC constants , *FERRIMAGNETIC materials , *IONIC bonds , *CRITICAL temperature , *SPECIFIC heat - Abstract
In this paper, we have studied the structural, electronic, magnetic, elastic and thermodynamic properties of the cubic perovskite system C r 4 N using the first-principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). Our results show that the C r 4 N is more stable in a ferrimagnetic configuration (FIM) and in a ferromagnetic arrangement (FM), C r 4 N is nonmagnetic compound (NM). Density of States (DOS) and band structure calculations show a metallic behavior of C r 4 N. The calculated elastic constants satisfy the Born mechanical stability criterion. Based on the calculated data of Poisson's ratio, C r 4 N have ionic bonding. According to the B/G values, the compound under investigation is found to be brittle nature in FIM configuration and ductile nature in FM and NM configurations. The exchange interactions of C r 4 N , were calculated to obtain the critical temperature (T C) from Monte Carlo calculations. The obtained value of T C (295 K) is in good agreement with other theoretical works. • C r 4 N has a metallic behavior. • The calculated specific heat C v of C r 4 N exhibits Dulong–Petit at high temperature. • The Poisson's ratio shows that C r 4 N have ionic bonding. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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