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Phys Rev Lett. 2008 Jul 4;101(1):016404. Epub 2008 Jul 3.

Crystal-field level inversion in lightly Mn-doped Sr3Ru2O7.

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Department of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.


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.

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