Properties of cubic GdAlO₃ perovskite under pressure: density functional theory and Monte Carlo simulations

This study investigates the influence of external hydrostatic pressure on the mechanical, electronic, and magnetic properties of cubic GdAlO₃ using density functional theory (DFT) and Monte Carlo (MC) simulations. Mechanically, upon pressure increase, a sizable increase in the elastic constants C₁₂, C₁₁, and C₄₄, as well as in bulk, Young's, and shear moduli of GdAlO_3, is observed. This indicates an enhanced stiffness and resistance to deformation upon pressure increase. The band gap shows a notable increase in pressure, which is useful in tuning the electronic properties of specific electronic devices for potential applications. In addition, a stable overall magnetic moment is observed under pressure variation, with increased exchange interaction parameters for Gd-Gd pairs, indicating more robust ferromagnetic ordering. Furthermore, the Monte Carlo simulation revealed increased Curie temperature (T_C) from 67K at 0 GPa to 142K at 90 GPa, underscoring strengthened magnetic interactions and thermal resilience under compression.