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Density functional analysis of the spin exchange interactions and charge order patterns in the layered magnetic
Yuemei Zhang1, Myung-Hwan Whangbo
1Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA.
Abstract:
The spin and charge order phenomena of the layered magnetic oxides YBaM(2)O(5) (M = Mn, Fe, Co) were analyzed on the basis of density functional calculations. We evaluated the spin exchange interactions of YBaM(2)O(5) 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 YBaM(2)O(5) (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.
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