Affiliation:
1. Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000, Algeria
2. Mustapha Stambouli University, BP 305, Mascara 29000, Algeria
Abstract
In the present work we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k code to study the structural, electronic, magnetic, thermodynamic and thermoelectric properties of the half-heusler compound CrYSn ([Formula: see text], Sr) using generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and the modified Beck–Johnson correction (mBJ), the obtained results show that the compound is stable in the ferromagnetic state (FM) in [Formula: see text] phase on one hand and has a half-metallic character (metallic nature in spin up channel and semiconductor one in spin down channel with an indirect gap) on the other hand thus, the compound is a good candidate for spintronic applications, moreover it shows a very interesting thermoelectric predisposition in the minority spin or spin down channel at room temperature consisting of a very high Seebeck coefficient, high electrical conductivity and figure of merit near unity for the two compounds. The thermodynamic properties of CrCaSn and CrSrSn compounds using Gibbs code are studied for the first time. This study showed that these compounds can be used in extreme thermodynamic conditions. Since no experimental data were reported until now concerning this compound, our theoretical predictions of electronic, thermodynamic and thermoelectric properties are likely to be experimentally verified.
Publisher
World Scientific Pub Co Pte Lt
Subject
Electrical and Electronic Engineering,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials
Cited by
16 articles.
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