Spin-polarized DFT investigation of half-metallic ferromagnetic europium-based cubic perovskites EuMO3 (M = Hf, Zr) for spintronic applications

Abstract

Perovskite oxides are increasingly explored in the field of spintronics due to their ability to exhibit strong magnetic interactions and high degrees of spin polarization. The current study comprehensively investigates the structural configuration, magnetic behavior, electronic characteristics, mechanical stability, and thermal performance of EuMO₃ (M = Hf, Zr) perovskite using density functional theory. Structural optimization, tolerance factor analysis, and elastic stability criteria confirm the stability of both compounds in the $Pm\bar{3}m$ space group. The calculated positive elastic constants and anisotropy in elastic moduli reveal mechanical robustness, with EuZrO₃ exhibiting ductile behavior and EuHfO₃ demonstrating brittleness. Band structure and spin-polarized density of states analyses indicate ferromagnetic half-metallic behavior, attributed to the partially filled Eu-4f states in the spin-up channel. The total magnetic moment of ∼7 μB per formula unit aligns with the Eu²⁺ 4f⁷ configuration. High Curie temperatures (∼1290 K) suggest magnetic stability well above room temperature. Thermal properties, including Debye temperature, specific heat, and thermal expansion coefficient, were also examined under varying temperature and pressure. These results demonstrate that EuMO₃ compounds are promising candidates for future spintronic and high-temperature device applications.