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Theoretical Investigation of Half-Metallic Oxides XFeO3 (X = Sr, Ba) via Modified Becke–Johnson Potential Scheme

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Abstract

The cubic XFeO3 (X = Sr, Ba) perovskite oxides are studied for their thermodynamic stability in the ferromagnetic phase by using density functional theory calculations. We also explore the elastic properties of these compounds in terms of elastic constants C ij, bulk modulus B, shear modulus G, anisotropy factor A, Poisson’s ratio ν and the B/G ratio. The electronic properties are examined to elucidate the magnetic order, and the thermoelectric properties of XFeO3 (X = Sr, Ba) materials are also presented. The modified Becke–Johnson local density approximation scheme has been used to compute the electronic band structure and density of states, which show that these materials are half-metallic ferromagnetic. We study the magnetic properties by computing the crystal field energy (ΔCF), John–Teller energy (ΔJT) and the exchange splitting energies Δx(d) and Δx(pd). Our results indicate that strong hybridization causes a decrease in the magnetic moment of Fe, which then produces permanent magnetic moments in the nonmagnetic sites.

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Authors and Affiliations

  1. Physics Department, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan

    Saba Maqsood

  2. Department of Physics, Government Post Graduate College for Women Satellite Town, Gujranwala, 52250, Pakistan

    Saba Maqsood

  3. Department of Physics, COMSATS Institute of Information Technology, Islamabad, 44000, Pakistan

    Muhammad Rashid

  4. Department of Physics, Government College University, Sahiwal Campus, Sahiwal, 57000, Pakistan

    Fasih Ud Din

  5. Physics Department, School of Science, University of Management and Technology, Lahore, 54590, Pakistan

    M. Bilal Saddique

  6. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia

    A. Laref

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  1. Saba Maqsood
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  2. Muhammad Rashid
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  3. Fasih Ud Din
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  4. M. Bilal Saddique
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  5. A. Laref
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Correspondence to Muhammad Rashid.

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Maqsood, S., Rashid, M., Din, F.U. et al. Theoretical Investigation of Half-Metallic Oxides XFeO3 (X = Sr, Ba) via Modified Becke–Johnson Potential Scheme. J. Electron. Mater. 47, 2032–2041 (2018). https://doi.org/10.1007/s11664-017-6008-5

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  • DOI: https://doi.org/10.1007/s11664-017-6008-5

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