Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method
| Autor: | Amel Mentefa, Loubna Bellagoun, Ali Abu Odeh, Nadjia Tayebi, Mohammed Ameri, Feriel Ouarda Gaid, Fatima Zohra Boufadi, Yarub Al-Douri |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Condensed matter physics Magnetic moment Renewable Energy Sustainability and the Environment Fermi level Heat capacity Biomaterials Condensed Matter::Materials Science symbols.namesake Ferromagnetism Seebeck coefficient Thermoelectric effect Ceramics and Composites symbols Density functional theory Waste Management and Disposal Debye model |
| Zdroj: | Emergent Materials. 5:1065-1073 |
| ISSN: | 2522-574X 2522-5731 |
| Popis: | This study investigates the structural stability, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb alloy by employing first-principles calculations based on the density functional theory (DFT). Using the generalized gradient approximation (GGA), it is found that the Ru2MnNb alloy is stable in the ferromagnetic (FM) state of Cu2MnAl type structure. The electronic results indicate that Ru2MnNb is a metal and has a conductive character; its magnetic moment is found to be 4.13 (μB). It is also found to be elastically stable and ductile. The thermodynamic properties of Ru2MnNb, such as volume variation (V), compressibility modulus (B), Debye temperature, thermal expansion (흰), specific capacity (Cp), and thermal capacity (Cv), are obtained by quasi-harmonic Debye model. At the end, the dependence of Seebeck coefficient (S), power factor, and figure of merit (ZT) on the Fermi level are investigated. |
| Databáze: | OpenAIRE |
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