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Theoretical Investigation of Cubic BaVO3 and LaVO3 Perovskites via Tran–Blaha-Modified Becke–Johnson Exchange Potential Approach

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Abstract

The full potential linearized augmented plane wave method of density functional theory has been used to investigate the structural, electronic, magnetic and thermoelectric properties of cubic perovskites BaVO3 and LaVO3. The ferromagnetic ground state has been found to be stable by comparing the total energies of non-spin-polarized and spin-polarized calculations performed for optimized unit cells. For both compounds, the bond length and tolerance factor are also measured. From the band structures and density of states plots, it is found that both compounds are half-metallic. We found that the presence of V at the octahedral site of these perovskites develops exchange splitting through p-d hybridization, which results in a stable ferromagnetic state. The observed exchange splitting is further clarified from the magnetic moment, charge and spin of the anion and cations. Finally, we also presented the calculated thermoelectric properties of these materials, which show that half-metallic BaVO3 and LaVO3 materials are potential contenders for thermoelectric applications.

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Acknowledgments

The authors (Shahid M. Ramay and Asif Mahmood) would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this Research group No. RG 1435-004.

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Authors and Affiliations

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

    Muhammad Rashid

  2. Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan

    Zafar Abbas & Qadeer Afzal

  3. Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan

    M. Yaseen

  4. Chemical Engineering Department, College of Engineering, King Saud University, Riyadh, Saudi Arabia

    Asif Mahmood

  5. Physics and Astronomy Department, College of Science, King Saud University, Riyadh, Saudi Arabia

    Shahid M. Ramay

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  1. Muhammad Rashid
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  2. Zafar Abbas
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Correspondence to Muhammad Rashid.

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Rashid, M., Abbas, Z., Yaseen, M. et al. Theoretical Investigation of Cubic BaVO3 and LaVO3 Perovskites via Tran–Blaha-Modified Becke–Johnson Exchange Potential Approach. J Supercond Nov Magn 30, 3129–3136 (2017). https://doi.org/10.1007/s10948-017-4099-0

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  • DOI: https://doi.org/10.1007/s10948-017-4099-0

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