Deciphering the impact of pressure on the electronic, mechanical, and structural properties of PrMnO3 through density functional theory analysis

Abstract

This is an investigation on the properties of PrMnO₃ using density functional theory under varying pressure conditions ranging from 0 to 50 GPa. The study includes an analysis of the material's structural, electronic, mechanical, and thermal properties, utilizing the computational power of density functional theory. The Goldschmidt tolerance factor, enthalpy, and elastic stability criteria are used to evaluate the material's stability. The results suggest that the material is stable under these criteria. Furthermore, the optimization of the material is discussed based on the computed properties. The results show that the material exhibits good ferromagnetic and spintronic properties, making it a promising candidate for use in optoelectronic and spintronic devices. Overall, the findings highlight the potential of PrMnO₃ to be a valuable material for these applications, as revealed through the use of density functional theory.