Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L21 structured Co2XSb (X = Sc and Ti) ferromagnets. (17th December 2019)

• Record Type: Journal Article
• Authors: Sofi, Shakeel Ahmad; Gupta, Dinesh C.
• Is Part Of: International journal of energy research. Volume 44:Number 3(2020)
• Page Start: 2137
• Page End: 2149
• Publication Date: 2019-12-17
• Subjects: ductile materials -- half‐metallicity -- lattice thermal conductivity -- power factor -- Seebeck coefficient; Power resources -- Periodicals; Power (Mechanics) -- Periodicals; Power resources -- Research -- Periodicals; 621.042
• DOI: 10.1002/er.5071
• Languages: English
• ISSNs: 0363-907X

Abstract

Summary: The origin of half‐metallicity, structural, thermoelectric, elasto‐mechanical, and thermodynamic properties of Co2 ScSb and Co2 TiSb full‐Heuslers has been examined by full potential methods. Structural optimizations support the stability of both alloys in AlCu2 Mn‐prototype with space symmetry of Fm 3 ¯ m (#225) space group. The occurrence of perfect band occupation and interpretation of density of states through the modified version of the Becke Johnson (mBJ) scheme for both these Heusler systems delivers more precise and accurate results rather than GGA and GGA + U. The density of states and band occupation describes the semiconducting nature with an indirect band‐gap 1.08 eV for Co2 ScSb and 1.32 eV Co2 TiSb. Robustness of various elastic constants against external forces is checked to descripted stability of these alloys. The evaluation of elastic constants and its other associated mechanical constituents reveals ductile behavior along with high melting temperature. The thermoelectric coefficients are used to check the applicability of the material for waste heat recovery systems and technological purposes. Thermal parameters support the material's low anharmonicity and hence predict the stability of these alloys at the wide range of temperatures and pressure. The thermoelectric parameters pose its applications and stand to develop devices based on spintronics and thermoelectric purposes. Abstract : The thermoelectric coefficients for Co2 ScSb and Co2 TiSb full‐Heuslers are used to check the applicability of the material for wastage of heat recovery systems and technological purposes. Thermal parameters support the material's low anharmonicity and hence predict the stability of these alloys at the wide range of temperatures and pressure. The thermoelectrics poses its applications and stand to develop devices based on spintronics and thermoelectric purposes.