Thermodynamic, electronic, magnetic, thermoelectric, and optical properties of full Heuslers compounds Co2TiAl(Ga, In): A First principles study

• Published in: Applied physics. A, Materials science & processing Vol. 129; no. 7
• Main Authors: Raïâ, M. Y., Masrour, R., Hamedoun, M., Kharbach, J., Rezzouk, A., Hourmatallah, A., Benzakour, N., Bouslykhane, K.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2023; Springer Nature B.V
• Subjects: Applied physics; Characterization and Evaluation of Materials; Condensed Matter Physics; Elastic properties; Ferromagnetism; First principles; Machines; Magnetic moments; Magnetic properties; Manufacturing; Materials science; Mathematical analysis; Nanotechnology; Optical and Electronic Materials; Optical properties; Optoelectronics; Physics; Physics and Astronomy; Plane waves; Processes; Stability criteria; Surfaces and Interfaces; Thermodynamics; Thermoelectricity; Thin Films; phase; Elastic constant; FP-LAPW; L2; Ferromagnetic state; Thermoelectric properties
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-023-06744-5

In this study, we investigated the thermodynamic, band structure, density of states, magnetic, thermoelectric and optical properties of Co 2 TiAl, Co 2 TiGa, and Co 2 TiIn full Heuslers in the L2 1 phase via the full-potential linearized augmented plane wave (FP-LAPW) method. The results reveal that the system is more stable in the ferromagnetic state. The calculated elastic constants exhibit that these matters satisfy the criteria stability. The integer magnetic moment confirms the half-metallic behavior of Co 2 TiAl and Co 2 TiGa systems through GGA + U calculation. The optical properties of the bulk structures have confirmed its semiconducting behavior and its main optical response occurred in the infrared (IR) and visible ranges and the very low loss in the same region with existence absorption of these compounds, make them as suitable for optoelectronic applications. Further, the thermoelectric analysis has been carried out to survey the potential of these alloys for thermoelectric applications.