A case study of Fe2TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity. Issue 71 (7th December 2018)

• Record Type: Journal Article
• Authors: Khandy, Shakeel Ahmad; Islam, Ishtihadah; Gupta, Dinesh C.; Bhat, Muzzammil Ahmad; Ahmad, Shabir; Dar, Tanveer Ahmad; Rubab, Seemin; Dhiman, Shobhna; Laref, A.
• Is Part Of: RSC advances. Volume 8:Issue 71(2018)
• Page Start: 40996
• Page End: 41002
• Publication Date: 2018-12-07
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra04433c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Crystal structure in conventional unit cell for Fe2 TaZ (Z = Al, Ga, In) in Fm3̄m configuration. Abstract : We have computed the electronic structure and transport properties of Fe2 TaZ (Z = Al, Ga, In) alloys by the full-potential linearized augmented plane wave (FPLAPW) method. The magnetic conduct in accordance with the Slater–Pauling rule classifies them as non-magnetic alloys with total zero magnetic moment. The semiconducting band profile and the density of states in the post DFT treatment are used to estimate the relations among various transport parameters such as Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit. The Seebeck coefficient variation and band profiles describe the p-type behavior of charge carriers. The electrical and thermal conductivity plots follow the semiconducting nature of bands along the Fermi level. The overall measurements show that semi-classical Boltzmann transport theory has well-behaved potential in predicting the transport properties of such functional materials, which may find the possibility of their experimental synthesis for future applications in thermoelectric technologies.