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GGA and GGA + U Study of Rare Earth-Based Perovskites in Cubic Phase

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Abstract

The structural, elastic, electronic, and magnetic properties of cubic perovskite RAlO3 (R = Sm, Eu, Gd, Dy, Tb, Ho, Tm, Er, Yb) compounds have been calculated using a full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The exchange-correlation potential was treated with the generalized gradient approximation of Wu and Cohen (WC-GGA) to calculate the total energy. Moreover, the GGA + U−based potential was also applied for the electronic and magnetic properties. The calculated structural properties such as lattice parameter are consistent with the accessible data. The spin-polarized electronic band structure and the calculation of density of state show that DyAlO3, EuAlO3, SmAlo3, TmAlO3, HoAlO3, YbAlO3, and TbAlO3 compounds have a half-metallic nature, and only GdAlO3 and ErAlO3 have a semiconductor nature. The spin-polarized magnetic moment of these compounds reveals that they show a ferromagnetic nature.

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Acknowledgments

Asif Mahmood extends his appreciation to the Deanship of Scientific Research at King Saud University for funding the work through the research group project No. RGP-VPP-311.

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Authors and Affiliations

  1. Department of Physics, Zhejiang University, Hangzhou, 310027, People’s Republic of China

    Tariq Usman

  2. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan

    G. Murtaza

  3. College of Physics and Electronic Information Engineering, Wenzhou University, Wenzhou, Zhejiang, 325033, People’s Republic of China

    Haijun Luo

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

    Asif Mahmood

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  1. Tariq Usman
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  2. G. Murtaza
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  3. Haijun Luo
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  4. Asif Mahmood
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Correspondence to Tariq Usman.

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Usman, T., Murtaza, G., Luo, H. et al. GGA and GGA + U Study of Rare Earth-Based Perovskites in Cubic Phase. J Supercond Nov Magn 30, 1389–1396 (2017). https://doi.org/10.1007/s10948-016-3953-9

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  • DOI: https://doi.org/10.1007/s10948-016-3953-9

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