First-Principal Investigations of the Electronic, Magnetic, and Thermoelectric Properties of CrTiRhAl Quaternary Heusler Alloy

Abstract

Density functional theory calculations are performed to investigate the electrical electronic, magnetic, and thermoelectric properties of CrTiRhAl quaternary Heusler alloy (QHA). The type-I atomic configuration is found to be the most stable structure of this alloy. The CrTiRhAl QHA exhibits a half-metallic ferromagnetic structure with a narrow band gap at one spin channel (semiconductor), and a metallic behavior at the other spin channel. This corresponds to a 100% spin-polarization, making it ideal for potential spintronic applications. Applying the semi-classical Boltzmann theory, the Seebeck coefficient, electrical conductivity, and electronic thermal conductivity of CrTiRhAl alloy were calculated. The predicted figure of merit (ZT) was found to be low (0.4 at 300K), which is not promising for thermoelectric applications.