A DFT Approach of Electronic, Structural, Optical, Thermodynamic and Thermoelectric Properties of Co2CrBi Heusler Compound.

This work comprehensively studies the electronic, structural, optical, thermodynamic and thermoelectric properties of the Co₂CrBi Heusler compound for both ferromagnetic and antiferromagnetic phases. The calculation is based on the Full-potential Linearized Augmented Plane-Wave (FP-LAPW) method by using the "WIEN2k" code, with the Generalized Gradient Approximation (PBE-GGA) for the exchange–correlation potential. The calculations reveal that Co₂CrBi exhibits metallic behavior due to the spin polarization at the Fermi level. Further calculations were performed using GGA + SOC + U and hybrid functional HSE06 approximations to confirm this metallic nature. The antiferromagnetic phase is more stable than the ferromagnetic phase, although it cannot be regarded as a hard material. Various properties, including electron energy loss, refractive index, extinction coefficient, optical conductivity, Seebeck coefficient, electrical conductivity, and thermal conductivity are also computed and discussed for both ferromagnetic and antiferromagnetic phases. Additionally, this investigation is extended to encompass the unexplored properties of Co₂CrBi, including both thermodynamic and thermoelectric. [ABSTRACT FROM AUTHOR]