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Insight into the spin-polarized structural, electronic, and magnetic properties of Nd2GaO4 and Nd2InO4 compounds

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Abstract

The physical properties of Nd2GaO4 and Nd2InO4 Ruddlesden–Popper compounds such as: structural, electronic, and magnetic properties were calculated by applying the FP-LAPW + lo method (full-potential linearized augmented plane waves plus local orbitals), where this method was implemented in the WIEN2k package within spin-polarized density-functional theory (spin-DFT). The potential of exchange and correlation was treated for the structural properties by employing the generalized gradient approximation PBE-GGA. Furthermore, the PBE-GGA + U approximation is applied to describe the magnetic and the electronic properties of these compounds (U denotes the term of the Coulomb repulsion for “d” and “f” orbitals). For each alloy, several structural parameters are optimized at the equilibrium, like the bulk modulus (B0), the lattice constants (a0 and c0), and the first pressure derivative of the bulk modulus (B′). At equilibrium lattice parameters, the electronic properties of both Nd2GaO4 and Nd2InO4 compounds reveal that they are complete half-metallic materials. Both Nd2GaO4 and Nd2InO4 compounds show that they have an integer value of their total magnetic moment. The Nd atomic magnetic moment undergoes a reduction from its free space charge (4μB), and weak magnetic moments are generated on the nonmagnetic sites of Ga, In, O1, and O2.

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I declare that the data from this work are appropriate to this research and are not available elsewhere.

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Acknowledgements

This research project (for Amel Laref) was supported by a grant from the “Research centre of the Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University.

Funding

The present work is supported by the Algerian National Scientific Research Agency's University Training Research Projects (PRFU) (Grant No. B00L02UN290120220002).

Author information

Authors and Affiliations

  1. Faculty of the Exact Sciences, Mustapha Stambouli University of Mascara, B.P. 305, 29000, Mascara, Algeria

    Mohammed El Amine Monir

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

    Amel Laref

Authors
  1. Mohammed El Amine Monir
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  2. Amel Laref
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Contributions

1-Conceptualization was contributed by MEAM. 2-Data curation was contributed by MEAM. 3-Formal analysis was contributed by MEAM. 4-Funding acquisition was contributed by MEAM. 5-Investigation was contributed by MEAM. 6-Methodology was contributed by MEAM. 7-Project administration was contributed by MEAM. 8-Resources were contributed by MEAM. 9-Software was contributed by MEAM. 10-Supervision was contributed by MEAM and AL. 11-Validation was contributed by MEAM and AL. 12-Visualization was contributed by MEAM and AL. 13-Writing—original draft was contributed by MEAM and AL. 14-Writing—review editing was contributed by MEAM and AL.

Corresponding author

Correspondence to Mohammed El Amine Monir.

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I declare that this manuscript titled “Insight into the spin-polarized structural, electronic, and magnetic properties of Nd2GaO4 and Nd2InO4 compounds” is original and it has been written by the stated authors who are all aware of its content and approve its submission, while it has not been published previously and it is not under consideration for publication elsewhere.

Competing interests

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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El Amine Monir, M., Laref, A. Insight into the spin-polarized structural, electronic, and magnetic properties of Nd2GaO4 and Nd2InO4 compounds. Eur. Phys. J. Plus 137, 725 (2022). https://doi.org/10.1140/epjp/s13360-022-02965-4

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