title: 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 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.
authors.affiliation: Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA.
authors.forename: Yuemei
authors.initials: Y
authors.lastname: Zhang
authors.forename: Myung-Hwan
authors.initials: MH
authors.lastname: Whangbo