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@ARTICLE{Picozzi:52566,
      author       = {Picozzi, S. and Yamauchi, K. and Bihlmayer, G. and Blügel,
                      S.},
      title        = {{F}irst-principles stabilization of an unconventional
                      collinear magnetic ordering in distorted manganites},
      journal      = {Physical review / B},
      volume       = {74},
      number       = {9},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-52566},
      pages        = {094402},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {First-principles calculations have been performed for
                      different collinear magnetic orderings in orthorhombic
                      manganites, such as HoMnO3, TbMnO3, and YMnO3, showing large
                      GdFeO3-like distortions. Our results suggest that the AFM-E
                      type ordering, experimentally observed in HoMnO3 and
                      recently proposed from model Hamiltonian studies, is indeed
                      the magnetic ground state. Its stability is strongly
                      connected with octahedral distortions and points to the
                      relevance of structural more than chemical effects. The
                      calculated exchange constants, extracted from a Heisenberg
                      model used to fit the first-principles total energies, show
                      that the ferromagnetic in-plane nearest-neighbor coupling is
                      reduced compared to less-distorted manganites, such as
                      LaMnO3. In parallel, the antiferromagnetic
                      next-nearest-neighbor coupling along planar Mn-O-O-Mn paths
                      in highly distorted manganites plays a relevant role in the
                      stabilization of the AFM-E spin configuration. In agreement
                      with experiments, the density of states shows that this
                      phase is insulating with an indirect band gap of similar to
                      0.5 eV.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30 / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000240871700029},
      doi          = {10.1103/PhysRevB.74.094402},
      url          = {https://juser.fz-juelich.de/record/52566},
}