Abstract
Monte Carlo simulation studies are performed to examine the implications of octahedral cation (Fe, Mo) site disorder for magnetization in the double-perovskite Sr2FeMoO6. Correlations between the near-neighbor cation distributions and the spin distributions are identified to gain insight into the spin arrangement within, and on the periphery of a given transition element cation cluster. It is shown that the drop in the magnetic moment is nearly linear with the increase in the mis-site defect concentration for the case of randomly created defects. Implications of the concomitant presence of mis-site defects and oxygen vacancies are also analyzed.
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