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New Theoretical Investigation on the Electronic Structure and Magnetic Interaction for Fluorides MnF2

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Abstract

The self-consistent ab initio calculations, based on density functional theory (DFT) approach and using full-potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnF2 compounds. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Mn atoms. Magnetic moment considered to lie along (001) axis is computed. The antiferromagnetic and ferromagnetic energies of MnF2 systems are calculated. Obtained data from ab initio calculations are used as input for the high-temperature series expansion calculations combined with the Padé approximant to compute the Néel temperature and critical exponent. The exchange interactions between the magnetic atoms M–Mn in MnF2 are calculated using the mean field theory. The high-temperature series expansions of the magnetic susceptibility with the magnetic moments of Mn in MnF2(m Mn) are given.

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Authors and Affiliations

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

    R. Masrour

  2. LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat, Morocco

    R. Masrour & A. Benyoussef

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

    E. K. Hlil

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

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

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

    A. Benyoussef

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  1. R. Masrour
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  2. E. K. Hlil
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  4. A. Benyoussef
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  6. H. El Moussaoui
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Masrour, R., Hlil, E.K., Hamedoun, M. et al. New Theoretical Investigation on the Electronic Structure and Magnetic Interaction for Fluorides MnF2 . J Supercond Nov Magn 28, 3045–3048 (2015). https://doi.org/10.1007/s10948-015-3125-3

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  • DOI: https://doi.org/10.1007/s10948-015-3125-3

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