Half-metallic ferromagnetism study of quaternary fluoro-elpasolite Rb 2 NaCrF 6
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Half‑metallic ferromagnetism study of quaternary fluoro‑elpasolite Rb2NaCrF6 Mohamed Berber1,2 · Nour Eddine Bouzouira1,3 · Mouad Mebrek1,2 · Hamza Abid4 · Abdelkader Boudali5 Received: 12 August 2020 / Accepted: 3 October 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this work, we have predicted the structural, electronic, and magnetic properties of the quaternary fluoro-elpasolite Rb2NaCrF6 alloy. We have performed our calculations by the use of first-principle methods developed on spin-polarized density functional theory, where the electronic exchange–correlation potential is evaluated by the generalized gradient approximation GGA-PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of R b2NaCrF6 are in good agreement with the available experimental data. R b2NaCrF6 exhibits a half-metallic ferromagnetic feature with a spin polarization of 100% at the Fermi level and a direct large half-metallic gap of 2.04 eV. The total magnetic moments are 3μB. This compound is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature. Keywords DFT · TB-mBJ · Electronic structures · Half-metallic ferromagnetic
1 Introduction Elpasolite halides acquire the chemical composition A2A′BC6 where A and A′ are generally alkali metal cations (A = A′ = Li, Na, K, Rb, Cs, Fr), B is a trivalent cation such as a rare-earth or transition metal, and C is a halogen anion (C = F, Cl, Br, I). Whereas the most structure of acknowledged elpasolite halides crystallizes in the NaCl (B1) struc− ture with a space group of ( Fm 3 m ) (no. 225), several experimental and theoretical researches have been carried out on * Mohamed Berber [email protected] 1
Centre Universitaire Nour Bachir El Bayadh, 32000 El Bayadh, Algeria
2
Laboratoire d’Instrumentation et Matériaux Avancés, Centre Universitaire Nour Bachir El-Bayadh, BP 900 Route Aflou, 32000 El Bayadh, Algeria
3
Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, 22000 Sidi‑Bel‑Abbes, Algeria
4
Applied Materials Laboratory, Research Center, Sidi Bel Abbès Djillali Liabes University, 22000 Sidi Bel Abbès, Algeria
5
Laboratory of Physico‑Chemical Studies, University of Saida, 20000 Sidon, Algeria
elpasolite for applications in several fields. Optical spectroscopic and structural properties for K2NaScF6, Cs2LiYCI6, C s 2NaYCI 6, C s 2NaYBr 6, C s 2LiScBr 6, C s 2LiScCl 6, and Cs2LiInCI6 were studied by Reber and et al. [1]. Mao-Hua found that the compound Cs2AgYCl6 should lead to higher light yield and faster scintillation decay [2]. In recent years, scientists are taking advantage of the spin of the electron and its combined magnetic moment, in solid-state devices [3], which is later named spintronics [4]. Spintronics (spin electronics) or magnetoelectronics has several applications such as storage of the information, nuclear magnetic resonance (NMR) [5], electron spin resonance spectroscopy
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