Spin-polarized DFT study of Pr2EuMO6 (M = Co, Fe) double perovskites for spintronic and energy applications

Abstract

Spin-polarized DFT-based computations have been performed using mBJ + U approximations to explore the structural, optoelectronic, magnetic, and thermoelectric characteristics of Pr₂EuMO₆ (M = Co, Fe) materials in the cubic (Fmm) space group. The study has made the materials promising in spintronic applications due to their half-metallic nature. Magnetic analysis shows that the materials are ferromagnetic. The overall magnetic moments of Pr₂EuCoO₆ and Pr₂EuFeO₆ are 11 (µ_B) and 14 (µ_B), respectively. Optical analyses of the two materials are conducted in the 0 to 14 eV energy range. The optical parameter study indicates that the materials are excellent in terms of photovoltaic and high-energy absorbent applications. The Seebeck coefficient shows that Pr₂EuCoO₆ and Pr₂EuFeO₆ are n- and p-type semiconductors, respectively. The elevated values of ZT at room temperature suggest that both materials have good thermoelectric efficiency, and the rising values of PF with increasing temperature suggest that the two materials can be used in high-temperature thermoelectric applications.