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Ferroelectric, electronic and magnetic properties of Mn2ScMO6 (M = Nb, Ta) double corundum oxides via first principles

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Abstract

Polar magnetic oxides are technologically of great interest due to their promising applications in futuristic electronic devices, but they are very rare due to the co-existence of contraindicating important physical features such as magnetization and polarization. In this study, polar corundum double oxides Mn2ScMO6 (M = Nb, Ta) in non-centrosymmetric symmetry (space group R3) with antiferromagnetic (AFM) magnetic phase are investigated using density functional theory (DFT). The electric polarization arises due to the distorted crystal symmetry and d0 electronic configuration of M atom, and the unpaired dn orbital configuration of Mn atom is responsible for magnetization. The large values of polarization (41.39 and 26.7 μC/cm2) and large magnetic moments (5.96 and 6.18 µB/Mn2+) make them suitable candidates for magnetic, ferroelectric and magneto-electric applications. The polarization with applied strain and magnetic field is varied in these multiferroics Mn2ScMO6 (M = Nb, Ta). The Mn1 site is completely occupied by magnetic Mn2+ ions, but Mn2 site is partially occupied by magnetic Mn2+ and non-magnetic Sc3+ ions, and thus, the net magnetic moment of 1.16 (1.29) µB/f.u (f.u = formula unit) in Mn2ScNbO6 (Mn2ScTaO6) arises due to site selective anti-site disorder, and hence, both the compounds are ferrimagnetic (FiM) in nature. Born effective charges (BECs) which are important to estimate the change in polarization with change in atomic position are also investigated. The mechanical parameters revealed that these compounds are mechanically stable in rhombohedral crystal symmetry and have high resistance to deformation.

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Acknowledgements

The author (H. I. Elsaeedy) extend her appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups Project under Grant No. RGP.2/151/44.

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  1. Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Dir (L), Pakistan

    Akbar Ali, Izaz Ul Haq & Imad Khan

  2. Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    H. I. Elsaeedy

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  1. Akbar Ali
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AA: software, writing—original draft preparation, formal analysis, validation, investigation, and data curation. HIE: formal analysis, and writing—reviewing and editing. IUH: writing—reviewing and editing, methodology, and software. IK: supervision, conceptualization, methodology, visualization, and project administration.

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Correspondence to Imad Khan.

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Ali, A., Elsaeedy, H.I., Haq, I.U. et al. Ferroelectric, electronic and magnetic properties of Mn2ScMO6 (M = Nb, Ta) double corundum oxides via first principles. Appl. Phys. A 129, 593 (2023). https://doi.org/10.1007/s00339-023-06870-0

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