Octahedral cation antisite disorder effects in double 1:1 perovskites: Monte Carlo simulation study and percolation approach

Abstract
Monte Carlo simulation studies were performed to examine the implications of octahedral cation antisite disorder for magnetization in the double 1:1 perovskites A²⁺(B1 ³⁺_1/2B2 ⁵⁺_1/2) O₃: Sr₂FeMoO₆ (SFMO) and Pb₂FeNbO₆ (PFN) at finite temperature. The percolation approach was applied at 0 K. We found that about 14.5 % of antisite defects is a critical value for the properties of the 1:1 double perovskites.