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Electronic structure, magnetic and structural properties of binary cubic C15 Laves phases PrX2 (X = Co and Fe): a first-principles study

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Abstract

The aim of this work is the study of the physical properties on the electronic structure of the cubic MgCu2-type binary Laves phases PrCo2 and PrFe2 compounds. The density functional full-potential linearized augmented plane wave (FP-LAPW) method was used. The Hubbard potential (U) was applied because of its efficiency in treating correlation effects in highly correlated materials. The structural and magnetic parameters at the equilibrium state were found to well corroborate the experimental data. In addition, the electronic properties, i.e., band structures (BS) and density of states (DOS), were also illustrated. This work highlights the role of the correlated electrons processing for an accurate description of these binary Laves phases compounds. It is important to note that this study is performed for the first time using GGA + U approach.

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Acknowledgements

This work is supported by the Algerian University research project (PRFU) under grant Number B00L02UN200120200001 and the General Directorate for Scientific Research and Technological Development (DGRSDT), Algeria.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Exacte Sciences, University of Djillali Liabes, 22000, Sidi Bel-Abbes, Algeria

    Samira BELKHOUANE

  2. Physico-Chemistry of Advanced Materials Laboratory, University of Djillali Liabes, 22000, Sidi Bel-Abbes, Algeria

    Samira BELKHOUANE, Ali BENTOUAF & Zahira Amel BOUYAKOUB

  3. Faculty of Technology, University of Dr. Moulay Tahar, 20000, Saida, Algeria

    Ali BENTOUAF

  4. Department of Physics, Faculty of Exact Sciences and Informatics, Hassiba Benbouali University of Chlef, Ouled Farès, Algeria

    Habib RACHED

  5. Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Sidi Bel Abbès, Algeria

    Habib RACHED

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  1. Samira BELKHOUANE
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  2. Ali BENTOUAF
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  4. Zahira Amel BOUYAKOUB
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Correspondence to Ali BENTOUAF.

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BELKHOUANE, S., BENTOUAF, A., RACHED, H. et al. Electronic structure, magnetic and structural properties of binary cubic C15 Laves phases PrX2 (X = Co and Fe): a first-principles study. Appl. Phys. A 127, 835 (2021). https://doi.org/10.1007/s00339-021-04980-1

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