title: Crystal-field level inversion in lightly Mn-doped Sr3Ru2O7.
abstract: Sr3(Ru(1-x)Mnx)2O7, in which 4d-Ru is substituted by the more localized 3d-Mn, is studied by x-ray dichroism and spin-resolved density functional theory. We find that Mn impurities do not exhibit the same 4+ valence of Ru, but act as 3+ acceptors; the extra eg electron occupies the in-plane 3d(x2-y2) orbital instead of the expected out-of-plane 3d(3z2-r2). We propose that the 3d-4d interplay, via the ligand oxygen orbitals, is responsible for this crystal-field level inversion and the material's transition to an antiferromagnetic, possibly orbitally ordered, low-temperature state.
authors.affiliation: Department of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.
authors.forename: M A
authors.initials: MA
authors.lastname: Hossain
authors.forename: Z
authors.initials: Z
authors.lastname: Hu
authors.forename: M W
authors.initials: MW
authors.lastname: Haverkort
authors.forename: T
authors.initials: T
authors.lastname: Burnus
authors.forename: C F
authors.initials: CF
authors.lastname: Chang
authors.forename: S
authors.initials: S
authors.lastname: Klein
authors.forename: J D
authors.initials: JD
authors.lastname: Denlinger
authors.forename: H-J
authors.initials: HJ
authors.lastname: Lin
authors.forename: C T
authors.initials: CT
authors.lastname: Chen
authors.forename: R
authors.initials: R
authors.lastname: Mathieu
authors.forename: Y
authors.initials: Y
authors.lastname: Kaneko
authors.forename: Y
authors.initials: Y
authors.lastname: Tokura
authors.forename: S
authors.initials: S
authors.lastname: Satow
authors.forename: Y
authors.initials: Y
authors.lastname: Yoshida
authors.forename: H
authors.initials: H
authors.lastname: Takagi
authors.forename: A
authors.initials: A
authors.lastname: Tanaka
authors.forename: I S
authors.initials: IS
authors.lastname: Elfimov
authors.forename: G A
authors.initials: GA
authors.lastname: Sawatzky
authors.forename: L H
authors.initials: LH
authors.lastname: Tjeng
authors.forename: A
authors.initials: A
authors.lastname: Damascelli