Computational modeling of the magnetic couplings in Quadruple Perovskite CaCu3Mn2Os2O12: Monte Carlo investigation

This investigation provides a theoretical method for determining the magnetic couplings in quadruple perovskite CaCu₃Mn₂Os₂O₁₂ by using Monte Carlo Simulations (MCS) in accordance with the Ising model and a correlation between internal energy and magnetism at each site. Making use of the experimental temperature value of the material \({T}_{c}^{exp}=280 K\), which has been estimated under an applied magnetic field of \(h=0.1 T\), as well as a renormalization parameter \(\alpha\), we have determined the magnetic exchange couplings. Along with the magnetization at each site, magnetic susceptibility, and specific heat, the internal energy of every magnetic arrangement has been calculated. The magnetic couplings that have been founded are \({J}_{Cu-Mn}=10.78 meV\), \({J}_{Cu-Os}=22.968 meV\), \({J}_{Mn-Os}=73.08 meV\), \({J}_{Cu-Cu}=0.01 meV\), \({J}_{Mn-Mn}=0.001 meV\) and \({J}_{Os-Os}=0.002 meV\). The system exhibits a critical temperature of \({T}_{C}=280 K\), and the calculated magnetic susceptibility shows a maximum value \({T}_{C}\), marking a phase transition, while the specific heat shows a pronounced peak at the same temperature. After \({T}_{C}\), the magnetization decreases sharply, indicating a transition to an ordered-disordered magnetic state. These findings contribute to our knowledge of the exchange couplings that control the magnetic characteristics of CaCu₃Mn₂Os₂O₁₂ and offer a theoretical basis for its possible use in spintronics and other advanced magnetic materials.