Low-Temperature Thermoelectric Heusler Alloys: First-Principles Studies

Nowadays multimetallic materials are becoming increasingly important in the Materials Science field and industry. This is due to the remarkable properties displayed by those materials. High entropy alloys, Heusler’s alloys, and quasicrystals are among the most studied materials. These materials are useful in areas where features such as high temperature, electrical, thermoelectrical properties are required [1-3]. In this work we are going to present our efforts to design novel materials with enhanced thermoelectric properties in the room-temperature range. To do so, we are using the Plane-Waves Density Functional Theory (PWDFT) formulation to predict the structural and electronic properties of Heusler alloys candidates, and together with the Boltzmann semiclassical transport formulation their thermoelectric properties (electrical conductivity, thermal conductivity, and Seebeck coefficient) can be accessed. In addition, experimental investigations will be carried out to validate the theoretical findings.





1 - Hamdi, H., Abedi, H. R., & Zhang, Y. (2023). A review study on thermal stability of high entropy alloys: Normal/abnormal resistance of grain growth. Journal of Alloys and Compounds, 960, 170826.

2 - Chen, R., Kang, H., Min, R., Chen, Z., Guo, E., Yang, X., & Wang, T. (2024). Thermoelectric properties of half-Heusler alloys. International Materials Reviews, 69(2), 83-106.

3 - Maslova, E. E., Chistyakov, V. A., & Rybin, M. V. (2024). Transport properties of electromagnetic waves in dielectric photonic quasicrystals. Physical Review B, 110(1), 014202.