https://doi.org/10.1140/epjb/s10051-021-00223-7
Regular Article - Solid State and Materials
Phase transition, band structure, optical spectra and magnetic moment of MnO magnetic material upon compression
1
Laboratory of Materials Physics and Its Applications, University of M’sila, 28000, M’sila, Algeria
2
Materials Science and Informatics Laboratory, Faculty of Science, University of Djelfa, 17000, Djelfa, Algeria
3
Department of Physics, Faculty of Science, King Khalid University, PO Box 9004, 61413, Abha, Saudi Arabia
4
Research Center for Advanced Materials Science (RCAMS), King Khalid University, PO Box 9004, 61413, Abha, Saudi Arabia
5
Department of Physics, Jamia Millia Islamia, 110025, New Delhi, India
Received:
24
July
2021
Accepted:
6
October
2021
Published online:
26
October
2021
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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
