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DFT Study on the Electronic Structure and the Magnetic Properties of SmFe₂ and HoCo₂Binary Cubic C15-Laves Phases

Toufik Benmedjahed

Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabès, 22000 Sidi Bel-Abbes, Algeria

Physic Department, Faculty of Exact Sciences, University of Djillali Liabes, 22000 Sidi Bel-Abbes, Algeria

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Ali Bentouaf

Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabès, 22000 Sidi Bel-Abbes, Algeria

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

E-mail Address: [email protected]

Corresponding author.

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Mokhtar Berrahal

Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabès, 22000 Sidi Bel-Abbes, Algeria

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, and

Mohammed Ameri

Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabès, 22000 Sidi Bel-Abbes, Algeria

Physic Department, Faculty of Exact Sciences, University of Djillali Liabes, 22000 Sidi Bel-Abbes, Algeria

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https://doi.org/10.1142/S2010324720500204Cited by:2 (Source: Crossref)

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Abstract

In this study, we report the electronic structure properties of SmFe₂ and HoCo₂ binary Laves phase compounds using the density functional theory (DFT) method. We treated the exchange correlation potential with generalized gradient approximation (GGA); in addition, GGA+U (U: Hubbard correction) calculations were applied to describe the correlation effects. At the equilibrium state, the lattice parameter $a_{0}$ is found in favorable agreement with the available data. We also treated the magnetic properties of SmFe₂ and HoCo₂, respectively; it is shown that the magnetic moment values of Sm and Ho atoms are larger than those of Fe and Ho elements. We note that the GGA with Hubbard correction (U) provides the best description of our systems. We also illustrated the band structures and total and partial densities of states (DOS) of the rare earth-4f (Sm and Ho) and transition metals-3d (Fe and Co) orbitals. For both approximations used, the SmFe₂ and HoCo₂ binary compounds have a metallic character at the Fermi level. This investigation shows the importance of the treatment of correlated electrons for a clear and accurate description of these binary compounds of the Laves phases family.

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