Calculation and discussion of the distribution of double magnetic ions in the lattice site: The perovskite structure with d3 -d5 superexchange interaction

The B-site disorder in the d5 - d3 system of perovskites has been analyzed with molecular field theory and Monte Carlo method. model is applicable to RFe1-pCrpO3 at any p value. When saturation magnetization MS phase transition temperature TP are known, a can be built calculate order or distribution lattice B-sites. We analyze case that Fe-Cr superexchange antiferromagnetic ferromagnetic coupling respectively. simulation result shows theoretical calculation formula suitable for different distribution. Through simulation, we find when x y large, will appear obvious long-range order. DM interaction certain influence on magnetization. Via calculation, found states Fe Cr do not always conform uniform but rather exhibit an effect reduces Fe-Fe clustering. establishment this offers explanation several previously contentious issues, e.g., what range double perovskite, why temperatures same doping proportion. It provides guidance design functional materials arbitrary temperature.