Half-metallic and thermoelectric properties of Sr2EuReO6

• Published in: Computational Condensed Matter Vol. 28; p. e00586
• Main Author: Berri, Saadi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2021
• Subjects: Magnetic materials; Spintronic; Sr2EuReO6; Thermoelectric; Thermoelectric; Magnetic materials; Spintronic; Sr2EuReO6
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2021.e00586

Structural parameters, electronic band structure, half-metallic and thermoelectric properties of Sr2EuReO6 compound materials are investigated. The computations are performed using density-functional calculations within the generalized gradient approximation. Electronic results show half-metallic nature with majority spin channels as metallic and minority spin channels as semi-conducting. Magnetic moment calculated within GGA + U was found equal to 8.00 μB. The half metallicity is attributed by the double-exchange interaction mechanism via the Re(5d)–O(2p)–Eu(4f) hybridization. Boltzmann theory is employed to check the thermoelectric response, where Seebeck coefficient of 297.97 μVK−1, electrical conductivity of 44.96 × 1019 Ω−1m−1s−1 and lattice thermal conductivity of 5.94 × 1015 W/mK−1s−1 is seen. The thermoelectric efficiency measured through ZT calculation with a value of 1 at 300 K, indicating that Sr2EuReO6 can work at low as well as high temperature thermoelectric devices operations. Based on our calculations, Sr2EuReO6 combine both good spintronic and thermoelectric behaviors that may be used in spin injection applications.