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@ARTICLE{Tsukamoto:858689,
      author       = {Tsukamoto, Shigeru and Ono, Tomoya and Iwase, Shigeru and
                      Blügel, Stefan},
      title        = {{C}omplex band structure calculations based on the
                      overbridging boundary matching method without using
                      {G}reen's functions},
      journal      = {Physical review / B},
      volume       = {98},
      number       = {19},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2018-07534},
      pages        = {195422},
      year         = {2018},
      abstract     = {A complex band structure describes the dispersion relation
                      not only of propagating bulk states but also of evanescent
                      ones, both of which are together referred to as generalized
                      Bloch states and are important for understanding the
                      electronic nature of solid surfaces and interfaces. On the
                      basis of the real-space finite-difference formalism within
                      the framework of the density functional theory, we formulate
                      the Kohn-Sham equation for generalized Bloch wave functions
                      as a generalized eigenvalue problem without using any
                      Green's function matrix. By exploiting the sparseness of the
                      coefficient matrices and using the Sakurai-Sugiura
                      projection method, we efficiently solve the derived
                      eigenvalue problem for the propagating and slowly
                      decaying/growing evanescent waves, which are essential for
                      describing the physics of surface/interface states. The
                      accuracy of the generalized Bloch states and the
                      computational efficiency of the present method in solving
                      the eigenvalue problem obtained are compared with those by
                      other methods using the Green's function matrix. In
                      addition, we propose two computational techniques to be
                      combined with the Sakurai-Sugiura projection method and
                      achieve further improvement in the accuracy and efficiency.
                      Complex band structures are calculated with the present
                      method for single- and multiwall carbon nanotubes, and the
                      interwall hybridization and branch points of evanescent
                      electronic states observed in the imaginary parts of the
                      band structures are also discussed},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000450262300003},
      doi          = {10.1103/PhysRevB.98.195422},
      url          = {https://juser.fz-juelich.de/record/858689},
}