title: Interplay between structural, electronic, and magnetic degrees of freedom in Sr(3)Cr(2)O(8).
abstract: We present a theoretical investigation of the orbital ordering occurring in Sr(3)Cr(2)O(8) based on density functional theory calculations. We demonstrate that the strong electron correlation arising within the Cr-3d shell can clearly explain both the phase transition leading to the stabilization of its monoclinic C2/c space-group symmetry and its spin-singlet magnetic ground state. The relevance of the electronic structure determined theoretically is further established by comparison to high-resolution electron energy loss spectroscopy measurements.
authors.affiliation: IM2NP, UMR 6242 CNRS, Faculté des Sciences de Saint-Jérôme, Case 262, 13397 Marseille cedex 20, France. guillaume.radtke@im2np.fr
authors.forename: G
authors.initials: G
authors.lastname: Radtke
authors.forename: A
authors.initials: A
authors.lastname: Saúl
authors.forename: H A
authors.initials: HA
authors.lastname: Dabkowska
authors.forename: G M
authors.initials: GM
authors.lastname: Luke
authors.forename: G A
authors.initials: GA
authors.lastname: Botton