1. Study of Structural, Electronic, Magnetic, Elastic, and Thermodynamic Properties of Co4N Antiperovskite by First Principles and Monte Carlo Simulation.
- Author
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Azouaoui, Abdelouahid, Benzakour, Najib, Hourmatallah, Ahmed, and Bouslykhane, Khalid
- Subjects
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MAGNETIC transitions , *MONTE Carlo method , *ISING model , *CURIE temperature , *ELASTIC constants , *FERRIMAGNETIC materials , *POISSON'S ratio - Abstract
The antiperovskite Co4N is studied using density functional theory (DFT) calculations and Monte Carlo (MC) simulation within the framework of the Ising model. The structural, density of states (DOS), and band structure calculations show that Co4N is a ferromagnetic material having a higher magnetic moment, a large spin polarization ratio, and exhibits a metallic behavior. The investigated elastic constants, phonon dispersion, and phonon DOS show that the Co4N compound is mechanically and dynamically stable. It is also found that the Co4N is ductile from the Poisson's ratio, Pugh's ratio, and Cauchy pressure. The thermodynamic parameters like heat capacity, Debye and melting temperature are calculated. The magnetization, magnetic susceptibility, and the Curie temperature of magnetic transition are estimated using MC simulations based on the Ising model. The obtained value of TC is in good agreement with available theoretical work. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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