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@ARTICLE{Pavarini:55333,
      author       = {Pavarini, E. and Mazin, I.I.},
      title        = {{F}irst-principles study of spin-orbit effects and {NMR} in
                      {S}r2{R}u{O}4},
      journal      = {Physical review / B},
      volume       = {74},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-55333},
      pages        = {035115},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We present a first principles study of nuclear magnetic
                      resonance (NMR) and spin orbit effects in the unconventional
                      superconductor Sr2RuO4. We have calculated the uniform
                      magnetic susceptibility, which agrees rather well with the
                      experiment in amplitude, but, as in an earlier model result
                      we found the calculated hard axis to be z, opposite to the
                      experiment. We have also calculated the Knight shifts and
                      the NMR relaxation rates for all atoms, and again found an
                      overall good agreement, but with important deviations from
                      the experiment in the same particular characteristics, such
                      as the Knight shift anisotropy. Our results suggest that
                      correlations in Sr2RuO4 lead to underestimations of the
                      orbital effects in density-functional-based calculations. We
                      also argue that the accepted "experimental" value for the
                      relative contribution of orbital polarization in
                      susceptibility, 10-15 $\%,$ is also an underestimation. We
                      discuss the puzzling invariance of the O and Ru Knight
                      shifts across the superconducting transition for all
                      directions of the applied field. We show that this fact
                      cannot be explained by accidental cancellations or spin-flip
                      scattering, as it happens in some elemental superconductors.
                      We also point out that a large contribution of the dipole
                      and orbital hyperfine field into the Knight shifts in
                      Sr2RuO4, combined with the possibility of an
                      orbital-dependent superconductivity, calls for a revision of
                      the standard theory of the Knight shift in the
                      superconducting state.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000239426700047},
      doi          = {10.1103/PhysRevB.74.035115},
      url          = {https://juser.fz-juelich.de/record/55333},
}