title: Theoretical investigation of the spin exchange interactions and magnetic properties of the homometallic ludwigite Fe(3)O(2)BO(3).
abstract: The homometallic ludwigite Fe(3)O(2)BO(3) has a complex structure made up of corner- and edge-sharing FeO(6) octahedra and exhibits a number of apparently puzzling magnetic properties. The reasons for these properties were probed by examining the trends in the spin exchange interactions of Fe(3)O(2)BO(3). To analyze the relative strengths of spin exchange interactions in such a complex magnetic solid, we first generalized the method of spin dimer analysis and then employed the resulting formulation to investigate how the magnetic properties of Fe(3)O(2)BO(3) are related to its reported crystal structures. The spin-orbital interaction energies calculated for various spin dimers of Fe(3)O(2)BO(3) provide estimates for the relative strengths of the associated spin exchange interactions, which in turn account for the observed magnetic properties of Fe(3)O(2)BO(3).
authors.affiliation: Department of Chemistry, North Carolina State University, Raleigh 27695-8204, USA. mike_whangbo@ncsu.edu
authors.forename: M-H
authors.initials: MH
authors.lastname: Whangbo
authors.forename: H-J
authors.initials: HJ
authors.lastname: Koo
authors.forename: J
authors.initials: J
authors.lastname: Dumas
authors.forename: M A
authors.initials: MA
authors.lastname: Continentino