Density Functional Analysis of the Spin Exchange Interactions and Charge Order Patterns in the Layered Magnetic Oxides YBaM₂O₅ (M = Mn, Fe, Co)

Abstract

The spin and charge order phenomena of the layered magnetic oxides YBaM₂O₅ (M = Mn, Fe, Co) were analyzed on the basis of density functional calculations. We evaluated the spin exchange interactions of YBaM₂O₅ by performing energy-mapping analysis based on density functional calculations to find why they undergo a three-dimensional magnetic ordering at high temperature. We estimated the relative stabilities of the checkerboard and stripe charge order patterns of YBaM₂O₅ (M = Mn, Fe, Co) by optimizing their structures with density functional calculations to probe if the nature of the charge order pattern depends on whether their transition-metal ions are Jahn–Teller active