Structural, Electronic, Magnetic, Elastic, Thermodynamic, and Thermoelectric Properties of the Half-Heusler RhFeX (with
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ORIGINAL PAPER
Structural, Electronic, Magnetic, Elastic, Thermodynamic, and Thermoelectric Properties of the Half-Heusler RhFeX (with X = Ge, Sn) Compounds M. A. Bennani 1 & Z. Aziz 1 S. Bentata 3
&
S. Terkhi 1 & E. H. Elandaloussi 2 & B. Bouadjemi 1 & D. Chenine 1 & M. Benidris 1 & O. Youb 1 &
Received: 19 October 2019 / Accepted: 5 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In the present work, the structural, electronic, magnetic, elastic, thermodynamic, and thermoelectric properties of half-Heusler alloys RhFeX (with X = Ge, Sn) have been investigated using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) implemented in the WIEN2k code. The generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and the Tran-Blaha-modified Becke-Johnson exchange potential method (TB-mBJ) has been used for modeling exchange correlation potential. The results obtained show that the two studied compounds are mechanically and dynamically stable. On the other hand, both compounds RhFeX (with X = Ge, Sn) exhibit a half-metallic ferromagnet behavior; their magnetic moments obey the Slater-Pauling rule with an absolute bias of 100% around the Fermi level. The thermodynamic properties including the isothermal bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficients of both compounds are investigated using the quasi-harmonic Debye model. According to the thermoelectric results, the values of the merit factor (ZT) are 0.935 and 0.952 at 300 K for RhFeGe and RhFeSn, respectively; these results indicate that our compounds are potentially good candidates for thermoelectric applications at low temperature. Keywords Half-Heusler . Density functional theory . Half-metallicity . Ferromagnetic . Thermodynamic and thermoelectric properties
1 Introduction Half-metallic ferromagnet (HMF) compound is a new class of materials that has attracted a lot of attention because of their diverse applications. This notion is derived from their electronic structure, which exhibits a typically metallic behavior for one of the spin densities while the other one is semiconductor. The 100% spin polarization at the Fermi level (EF) is
* Z. Aziz [email protected] 1
Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, 27000 Mostaganem, Algeria
2
The University Center of Relizane, Bourmadia, 48000 Relizane, Algeria
3
Mustapha Stambouli University of Mascara, BP 305, 29000 Mascara, Algeria
one of the most exceptional properties for this class of materials. The half-metallicity property has been discovered for the first time within the half-Heusler alloy NiMnSb using firstprinciples calculations [1]. Recently, much attention has been attracted to study half-Heusler alloys [2, 3] and more specifically HMF for their interesting properties in such as magnetoelectronics and spintronics [4]. They also remain attractive for
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