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@ARTICLE{Sasioglu:8915,
      author       = {Sasioglu, E. and Schindlmayr, A. and Friedrich, C. and
                      Freimuth, F. and Blügel, S.},
      title        = {{W}annier-function approach to spin excitations in solids},
      journal      = {Physical review / B},
      volume       = {81},
      number       = {5},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-8915},
      pages        = {054434},
      year         = {2010},
      note         = {Fruitful discussions with Y. Mokrousov, G. Bihlmayer, M.
                      Niesert, A. Gierlich, T. Miyake, and F. Aryasetiawan are
                      gratefully acknowledged. This work was funded in part by the
                      EU through the Nanoquanta Network of Excellence (Grant No.
                      NMP4-CT-2004-500198), the European Theoretical Spectroscopy
                      Facility e-I3 (Grant No. INFRA-2007-211956), and by the
                      Deutsche Forschungsgemeinschaft through the Priority
                      Programme 1145.},
      abstract     = {We present a computational scheme to study spin excitations
                      in magnetic materials from first principles. The central
                      quantity is the transverse spin susceptibility, from which
                      the complete excitation spectrum, including single-particle
                      spin-flip Stoner excitations and collective spin-wave modes,
                      can be obtained. The susceptibility is derived from
                      many-body perturbation theory and includes dynamic
                      correlation through a summation over ladder diagrams that
                      describe the coupling of electrons and holes with opposite
                      spins. In contrast to earlier studies, we do not use a model
                      potential with adjustable parameters for the electron-hole
                      interaction but employ the random-phase approximation. To
                      reduce the numerical cost for the calculation of the
                      four-point scattering matrix we perform a projection onto
                      maximally localized Wannier functions, which allows us to
                      truncate the matrix efficiently by exploiting the short
                      spatial range of electronic correlation in the partially
                      filled d or f orbitals. Our implementation is based on the
                      full-potential linearized augmented-plane-wave method.
                      Starting from a ground-state calculation within the
                      local-spin-density approximation (LSDA), we first analyze
                      the matrix elements of the screened Coulomb potential in the
                      Wannier basis for the 3d transition-metal series. In
                      particular, we discuss the differences between a constrained
                      nonmagnetic and a proper spin-polarized treatment for the
                      ferromagnets Fe, Co, and Ni. The spectrum of single-particle
                      and collective spin excitations in fcc Ni is then studied in
                      detail. The calculated spin-wave dispersion is in good
                      overall agreement with experimental data and contains both
                      an acoustic and an optical branch for intermediate wave
                      vectors along the [1 0 0] direction. In addition, we find
                      evidence for a similar double-peak structure in the spectral
                      function along the [1 1 1] direction. To investigate the
                      influence of static correlation we finally consider LSDA+U
                      as an alternative starting point and show that, together
                      with an improved description of the Fermi surface, it yields
                      a more accurate quantitative value for the spin-wave
                      stiffness constant, which is overestimated in the LSDA.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1 / IAS-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1346},
      pnm          = {Grundlagen für zukünftige Informationstechnologien / ETSF
                      - European Theoretical Spectroscopy Facility I3 (211956)},
      pid          = {G:(DE-Juel1)FUEK412 / G:(EU-Grant)211956},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000274998000084},
      doi          = {10.1103/PhysRevB.81.054434},
      url          = {https://juser.fz-juelich.de/record/8915},
}