Unveiling the Impact of B-site Distribution on the Frustration Effect in Double Perovskite Ca2FeReO6 Using Monte Carlo Simulation and Molecular Field Theory

This work systematically investigates the spin glass behavior of the double perovskite Ca2FeReO6. Building on previous studies, we have developed a formula to quantify the ions distribution at B-site, incorporating the next-nearest neighbor interactions. Employing molecular field theory and Monte Carlo simulations, the influence of various arrangements of two B-site ions on frustration effects was uncovered. B-site is segmented into a and b-site, defining the number of nearest neighbors from Fea to Feb (and vice versa) as Zx(Zy). The significant frustration effects occur when 1更多