Structural, Electronic, and Magnetic Properties of Ferrimagnetic Double‐Perovskite Ba₂GdRuO₆: Density Functional Theory and Monte Carlo Simulation

Abstract

In this study, the structural, electronic, and magnetic properties of the double‐perovskite Ba 2 GdRuO 6 are investigated using both first‐principles calculations and Monte Carlo simulations. Spin–orbit coupling is incorporated to accurately capture the interactions between the 4 d and 4 f electrons, which play a crucial role in determining the material's magnetic and electronic properties. The calculations showed that the ferrimagnetic structure, with an optimal lattice parameter of 8.41 Å, is the most stable configuration. Additionally, the density of states and band structure calculations reveal a semiconducting nature at the Fermi level, with a total magnetic moment of 4 . To further investigate the system, Monte Carlo simulations are performed to study the effect of crystal fields on the transition temperatures. The results reveal several critical phenomena, including compensation temperature, critical endpoints, and first‐ and second‐order phase transitions.