Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study
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Published:2019-12-17
Issue:5
Volume:33
Page:1507-1512
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ISSN:1557-1939
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Container-title:Journal of Superconductivity and Novel Magnetism
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language:en
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Short-container-title:J Supercond Nov Magn
Author:
Azouaoui A.ORCID, Haoua M. El, Salmi S., Grini A. El, Benzakour N., Hourmatallah A., Bouslykhane K.
Abstract
AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.
Publisher
Springer Science and Business Media LLC
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
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