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@ARTICLE{Gerhorst:1020565,
      author       = {Gerhorst, Christian-Roman and Neukirchen, Alexander and
                      Klüppelberg, Daniel A and Bihlmayer, Gustav and Betzinger,
                      Markus and Michalicek, Gregor and Wortmann, Daniel and
                      Blügel, Stefan},
      title        = {{P}honons from density-functional perturbation theory using
                      the all-electron full-potential linearized augmented
                      plane-wave method {FLEUR} *},
      journal      = {Electronic structure},
      volume       = {6},
      number       = {1},
      issn         = {2516-1075},
      address      = {Philadelphia, PA},
      publisher    = {IOP Publishing Ltd.},
      reportid     = {FZJ-2024-00260},
      pages        = {017001 -},
      year         = {2024},
      abstract     = {Phonons are quantized vibrations of a crystal lattice that
                      play a crucial role in understanding many properties of
                      solids. Density functional theory provides a
                      state-of-the-art computational approach to lattice
                      vibrations from first-principles. We present a successful
                      software implementation for calculating phonons in the
                      harmonic approximation, employing density-functional
                      perturbation theory within the framework of the
                      full-potential linearized augmented plane-wave method as
                      implemented in the electronic structure package FLEUR. The
                      implementation, which involves the Sternheimer equation for
                      the linear response of the wave function, charge density,
                      and potential with respect to infinitesimal atomic
                      displacements, as well as the setup of the dynamical matrix,
                      is presented and the specifics due to the muffin-tin sphere
                      centered linearized augmented plane-wavebasis-set and the
                      all-electron nature are discussed. As a test, we calculate
                      the phonon dispersion of several solids including an
                      insulator, a semiconductor as well as several metals. The
                      latter arecomprised of magnetic, simple, and transition
                      metals. The results are validated on the basis of phonon
                      dispersions calculated using the finite displacement
                      approach in conjunction with theFLEUR code and the phonopy
                      package, as well as by some experimental results. An
                      excellent agreement is obtained.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {621.3},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521) / MaX - MAterials
                      design at the eXascale. European Centre of Excellence in
                      materials modelling, simulations, and design (824143)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(EU-Grant)824143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001136650200001},
      doi          = {10.1088/2516-1075/ad1614},
      url          = {https://juser.fz-juelich.de/record/1020565},
}