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@ARTICLE{Rushchanskii:22143,
      author       = {Rushchanskii, K. Z. and Spaldin, N.A. and Lezaic, M.},
      title        = {{F}irst-principles prediction of oxygen octahedral
                      rotations in perovskite-structure {E}u{T}i{O}3},
      journal      = {Physical review / B},
      volume       = {85},
      number       = {10},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-22143},
      pages        = {104109},
      year         = {2012},
      note         = {This work was supported by the Young Investigators Group
                      Programme of the Helmholtz Association, Germany, contract
                      VH-NG-409 and by the ETH Zurich. We thank S. Kamba, R.
                      Hermann, J. Hlinka, W. Kleemann, C. Fennie, S. Blugel, and
                      I. Slipukhina for discussions and gratefully acknowledge the
                      support of Julich Supercomputing Centre.},
      abstract     = {We present a systematic first-principles study of the
                      structural and vibrational properties of
                      perovskite-structure EuTiO3. Our calculated phonon spectrum
                      of the high-symmetry cubic structural prototype shows strong
                      M-and R-point instabilities, indicating a tendency to
                      symmetry-lowering structural deformations composed of
                      rotations and tilts of the oxygen octahedra. Subsequent
                      explicit study of 14 different octahedral tilt-patterns
                      showed that the I4/mcm, Imma, and R (3) over barc
                      structures, all with antiferrodistortive rotations of the
                      octahedra, have significantly lower total energy than the
                      prototype Pm (3) over barm structure. We discuss the
                      dynamical stability of these structures, and the influence
                      of the antiferrodistortive structural distortions on the
                      vibrational, optical, and magnetic properties of EuTiO3, in
                      the context of recent unexplained experimental
                      observations.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000301915900003},
      doi          = {10.1103/PhysRevB.85.104109},
      url          = {https://juser.fz-juelich.de/record/22143},
}