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Investigation of Electronic and Magnetic Properties of Iron(II)-Bromide Compound by First Principle, Mean Field, Series Expansion Calculations and Monte Carlo Simulation

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Abstract

The self-consistent abinitio calculations, based on DFT (density functional theory) approach and using FLAPW (full-potential linear augmented plane wave) method, are performed to investigate both electronic and magnetic properties of the FeBr 2 compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Fe atoms. Magnetic moments considered to lie along (001) axes are computed. The antiferromagnetic and ferromagnetic energies of FeBr 2 are estimated. Obtained data from abinitio calculations are used as input for the high-temperature series expansion (HTSE) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe–Fe in FeBr 2 are established by using the mean field theory. The critical temperature T C(K) is obtained by HTSEs combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is established. The critical temperature and magnetic hysteresis cycle are obtained by Monte Carlo simulation.

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Authors and Affiliations

  1. Laboratory of Materials, Processes, Environment and Quality, National School of Applied Science, Cady Ayyed University, 63 46000, Safi, Morocco

    R. Masrour & A. Jabar

  2. Institut Néel, CNRS et Université Joseph Fourier, BP 166, 38042, Grenoble cedex 9, France

    E. K. Hlil

  3. Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco

    M. Hamedoun, A. Benyoussef, H. El Moussaoui & O. Mounkachi

  4. Hassan II Academy of Science and Technology, Rabat, Morocco

    A. Benyoussef

  5. LIPI, Equipe de Physique du Solide, Ecole Normale Supérieur, Université Sidi Mohammed Ben Abdellah (USMBA),, BP 5206, Bensouda, Fes, Morocco

    A. Hourmatallah

  6. Laboratoire de Physique du Solide, Faculté des sciences Dhar Mahraz, Université Sidi Mohammed Ben Abdellah (USMBA), BP 1796, Fes, Morocco

    A. Rezzouk, K. Bouslykhane & N. Benzakour

  7. Laboratoire MASI, Ecole Normale Supérieure, Université Sidi Mohamed Ben Abdellah, BP 5206, Bensouda, Fes, Morocco

    A. Marzouk

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  1. R. Masrour
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  2. A. Jabar
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  3. E. K. Hlil
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  4. M. Hamedoun
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  5. A. Benyoussef
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  6. H. El Moussaoui
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  7. O. Mounkachi
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  9. A. Rezzouk
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  10. A. Marzouk
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  11. K. Bouslykhane
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  12. N. Benzakour
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Correspondence to R. Masrour.

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Masrour, R., Jabar, A., Hlil, E.K. et al. Investigation of Electronic and Magnetic Properties of Iron(II)-Bromide Compound by First Principle, Mean Field, Series Expansion Calculations and Monte Carlo Simulation. J Supercond Nov Magn 29, 2059–2063 (2016). https://doi.org/10.1007/s10948-016-3491-5

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  • DOI: https://doi.org/10.1007/s10948-016-3491-5

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