High Spin Polarization and Thermoelectric Efficiency of Half-Metallic Ferromagnetic CrYSn (Y=Ca, Sr) of Half-Heusler Compounds
| Autor: | M. Houari, B. Bouadjemi, M. Matougui, T. Lantri, S. Bentata, R. Bentata, Z. Aziz |
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| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Work (thermodynamics) Thermoelectric efficiency Materials science Spin polarization Condensed matter physics 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Metal Condensed Matter::Materials Science Ferromagnetism visual_art 0103 physical sciences visual_art.visual_art_medium Condensed Matter::Strongly Correlated Electrons Density functional theory Electrical and Electronic Engineering 0210 nano-technology |
| Zdroj: | SPIN. 10 |
| ISSN: | 2010-3255 2010-3247 |
| DOI: | 10.1142/s2010324720500101 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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