Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives

The structural, electronic, magnetic, thermal, and thermodynamic properties of two new Heusler alloys, Rh2TbY (Y = Ga and In), have been investigated using Ab initio calculations. The analysis employed Generalized Gradient Approximation(GGA), GGA + U (Hubbard parameter), Local Density Approximation (LDA) and modified BeckeJohnson (mBJ) potentials, focusing on the ferromagnetic phase of these materials. The equilibrium lattice parameters in this structure were determined. The electronic properties indicated that the Rh2TbY exhibits metallic with ferromagnetic behavior. Thermodynamic parameters were evaluated under effect of temperature and pressure using the quasi-harmonic Debye model. Additionally, the thermal properties suggest that both compounds have potential for thermoelectric applications at elevated temperature.