Elastic, Half-Metallicity, Thermodynamic, and Transport Properties of Ru 2 VGe and Ru 2 VSb Full-Heusler Compounds: a Fi
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ORIGINAL PAPER
Elastic, Half-Metallicity, Thermodynamic, and Transport Properties of Ru2VGe and Ru2VSb Full-Heusler Compounds: a First-Principle Study Ali Bentouaf 1,2 Received: 4 June 2020 / Accepted: 18 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The aim of this work is the study of the magnetic, elastic, thermic, and thermoelectric properties of the ternary full-Heusler alloys Ru2VZ (Z = Ge and Sb) in L21 structure, using an ab initio calculation within the linearized augmented plane wave method with a full potential (FP-LAPW) based on the density functional theory (DFT). We computed these properties within the general gradient approximation (GGA). The structural parameters obtained are in favorable agreement with respect to the theoretical values found in the literature. The electronic properties studied have shown that the compounds have a half-metallic behavior. We have also computed the mechanical properties where we found that these full-Heusler compounds are mechanically stable. Furthermore, we have studied the thermal properties by the quasi-harmonic Debye model incorporated in the GIBBS code, which takes into account the lattice vibrations, pressure, and temperature effects on structural parameters. The thermoelectric properties were computed as a function of chemical potential at 300, 600, and 900 K. To our knowledge, the thermodynamic and thermoelectric characteristics have not yet been measured or calculated; hence, our results serve as a prediction for future study. Our obtained results for these quantities make these compounds attractive candidates for materials used in spintronic devices. Keywords FP-LAPW . Heusler compounds . GGA . Thermodynamic properties . Transport properties . Spintronics
1 Introduction Actually, full-Heusler compounds family, which discovered by Grot et al. [1], have received an exceptional attention by many scientists to study and understand their potential properties, thermic, and thermoelectric characteristics [2, 3]. This attraction is due to their weak magnetic saturations and to their perpendicular magnetic anisotropy known especially in thin films. In addition to that is their significant high-spin polarization (SP) and their high Curie temperatures (Tc), which make them a good candidate in various fields: electromagnetic [4], spintronic, and thermoelectric [5–7]. This famous family of full-Heusler compounds represents an important tool in the innovative materials, industry, and the manufacture of new * Ali Bentouaf [email protected]; [email protected] 1
Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, 22000 Sidi-Bel-Abbes, Algeria
2
Faculty of Technology, University of Dr. Moulay Tahar, 20000 Saida, Algeria
functional devices, such as magnetic information storage [8] and torque systems [9]. In addition, they have shown their reliability in spintronic applications due to their band gap located in spin down. Furthermore, an important advantage to note is that t
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