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First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)

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Abstract

The structural, magnetic, electronic and optical properties of Terbium-based binaries (TbX) (X = N, O, S and Se) in two cubic structures NaCl and CsCl have been investigated. This study is carried out by Full-Potential linearized Muffin-Tin orbitals (FP-LMTO) method in the framework of the functional theory of density (DFT) implemented in the lmtart code. The presence of f-state electrons in these induced high-correlation materials led us to study these systems using local density approximation (LDA) for the paramagnetic state and spin local density approximation (LSDA) for the ferromagnetic state within two cubic structures. We have demonstrated that these binaries are stable in the ferromagnetic state in the cubic phase of NaCl, which allows us to deduce the magnetic moments of these components. From the electronic band structures and density states, we have concluded that TbX (X = N, O, S and Se) are metallic in the NaCl phase. The results obtained in this work show that the theoretical parameters of the ground state, structure of the bands, density of the states (DOS) and optical properties agree well with other available theoretical and experimental data.

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Authors and Affiliations

  1. Laboratory Physico-chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes, 22000, Algeria

    Leila Hasni, Mohammed Ameri, Djillali Bensaid & Smain Mesbah

  2. Institute of Science and Technology, University BELHADJ Bouchaib, BP 284, Ain-Temouchent, 46000, Algeria

    Leila Hasni & Djillali Bensaid

  3. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, Sidi-Bel-Abbes, 22000, Algeria

    Mohammed Ameri, Ibrahim Ameri & Yarub Al-Douri

  4. University of Aveiro Campus Santiago, 3810-193, Aveiro, Portugal

    José Coutinho

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  1. Leila Hasni
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  2. Mohammed Ameri
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  3. Djillali Bensaid
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  4. Ibrahim Ameri
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  6. Yarub Al-Douri
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Correspondence to Mohammed Ameri.

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Hasni, L., Ameri, M., Bensaid, D. et al. First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se). J Supercond Nov Magn 30, 3471–3479 (2017). https://doi.org/10.1007/s10948-017-4130-5

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  • DOI: https://doi.org/10.1007/s10948-017-4130-5

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