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Ferromagnetism and Electronic Structure in ManganeseDoped YCrO3 Perovskite Oxide: Ab Initio Study

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Abstract

By means of the first-principles coherent potential approximation within the KKR method, we have investigated the magnetism and electronic structure of Mn-doped YCrO3. Compared with undoped YCrO3, the Mn-doped YCrO3 has an enhancement of magnetic moment value, which is likely to originate from carrier-mediated exchange of the half-metallic semiconductor. Total energy calculations show that for doping concentrations (5, 10, and 15 %), ferromagnetic state is more favorable than the ferrimagnetism state, while for YCrO3 with a high doping of Mn (20 %) has a stable ferrimagnetic ground state and the total magnetic moment weakens. The calculated magnetic moment of YCrO3 doped with Mn mainly originates from transition metal Mn and Cr atoms with a little contribution from O atoms due to the hybridization between 3d electrons and O 2p electrons. Electronic structure indicates that Mn-doped YCrO3 shows a half-metallic behavior. Our results could be potentially useful to design a promising dilute magnetic semiconductor for the applications in the field of spintronics.

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Authors and Affiliations

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

    A. G. El hachimi, M. L. OuldNE, H. Zaari, A. Benyoussef & A. El Kenz

  2. Hassan II Academies of Science and Technology, Rabat, Morocco

    A. Benyoussef

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  1. A. G. El hachimi
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  2. M. L. OuldNE
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  3. H. Zaari
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  4. A. Benyoussef
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  5. A. El Kenz
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Correspondence to M. L. OuldNE.

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El hachimi, A.G., OuldNE, M.L., Zaari, H. et al. Ferromagnetism and Electronic Structure in ManganeseDoped YCrO3 Perovskite Oxide: Ab Initio Study. J Supercond Nov Magn 30, 483–488 (2017). https://doi.org/10.1007/s10948-016-3716-7

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  • DOI: https://doi.org/10.1007/s10948-016-3716-7

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