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Phase transition, band structure, optical spectra and magnetic moment of MnO magnetic material upon compression

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Abstract

Using ab initio total energy based on density functional theory calculations, the phase transition, band structure, optical spectra and magnetic moment of MnO in the rock salt structure have been investigated. All studied quantities are discussed with respect to their dependence on pressure. Our results show a phase transition of MnO from the semiconducting rock salt to a metallic CsCl at pressure of 67.12 GPa. Applied pressure is found to play an important role in the modulation of optical properties. The optical absorption coefficient indicates that MnO more readily absorb photons under high pressure. The total magnetic moment for rock salt MnO at zero pressure agrees reasonably well with those reported in the literature and decreases monotonously with increasing pressure.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: Data sharing not applicable.]

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University, Abha, Saudi Arabia for funding this work through research groups program under grant number R.G.P.1/164/40.

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Authors and Affiliations

  1. Laboratory of Materials Physics and Its Applications, University of M’sila, 28000, M’sila, Algeria

    N. Bouarissa

  2. Materials Science and Informatics Laboratory, Faculty of Science, University of Djelfa, 17000, Djelfa, Algeria

    A. Gueddim

  3. Department of Physics, Faculty of Science, King Khalid University, PO Box 9004, Abha, 61413, Saudi Arabia

    H. Algarni

  4. Research Center for Advanced Materials Science (RCAMS), King Khalid University, PO Box 9004, Abha, 61413, Saudi Arabia

    H. Algarni

  5. Department of Physics, Jamia Millia Islamia, New Delhi, 110025, India

    M. Ajmal Khan

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  1. N. Bouarissa
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  4. M. Ajmal Khan
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Bouarissa, N., Gueddim, A., Algarni, H. et al. Phase transition, band structure, optical spectra and magnetic moment of MnO magnetic material upon compression. Eur. Phys. J. B 94, 215 (2021). https://doi.org/10.1140/epjb/s10051-021-00223-7

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