Crystal-Field Level Inversion in Lightly Mn-Doped
MA Hossain, Z Hu, MW Haverkort, T Burnus… - Physical review …, 2008 - APS
Physical review letters, 2008•APS
Sr 3 (Ru 1-x Mn x) 2 O 7, in which 4 d-Ru is substituted by the more localized 3 d-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 3 dx 2-y 2 orbital instead of the expected out-of-plane 3 d 3 z
2-r 2. We propose that the 3 d-4 d interplay, via the ligand oxygen orbitals, is responsible for
this crystal-field level inversion and the material's transition to an antiferromagnetic, possibly …
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 3 dx 2-y 2 orbital instead of the expected out-of-plane 3 d 3 z
2-r 2. We propose that the 3 d-4 d interplay, via the ligand oxygen orbitals, is responsible for
this crystal-field level inversion and the material's transition to an antiferromagnetic, possibly …
, in which -Ru is substituted by the more localized -Mn, is studied by x-ray dichroism and spin-resolved density functional theory. We find that Mn impurities do not exhibit the same valence of Ru, but act as acceptors; the extra electron occupies the in-plane orbital instead of the expected out-of-plane . We propose that the 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.
American Physical Society