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@ARTICLE{Frik:41064,
      author       = {Friák, M. and Schindlmayr, A. and Scheffler, M.},
      title        = {{A}b initio study of the half-metal to metal transition in
                      strained magnetite},
      journal      = {New journal of physics},
      volume       = {9},
      issn         = {1367-2630},
      address      = {[Bad Honnef]},
      publisher    = {Dt. Physikalische Ges.},
      reportid     = {PreJuSER-41064},
      pages        = {5},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Using density-functional theory, we investigate the
                      stability of the half-metallic ground state of magnetite
                      under different strain conditions. The effects of volume
                      relaxation and internal degrees of freedom are fully taken
                      into account. For hydrostatic compression, planar strain in
                      the (001) plane and uniaxial strain along the [001]
                      direction, we derive quantitative limits beyond which
                      magnetite becomes metallic. As a major new result, we
                      identify the bond length between the octahedrally
                      coordinated iron atoms and their neighbouring oxygen atoms
                      as the main characteristic parameter, and we show that the
                      transition occurs if external strain reduces this
                      interatomic distance from 2.06 angstrom in equilibrium to
                      below a critical value of 1.99 angstrom. Based on this
                      criterion, we also argue that planar strain due to epitaxial
                      growth does not lead to a metallic state for magnetite films
                      grown on (111)-oriented substrates.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1 / CNI},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781 / I:(DE-Juel1)VDB381},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000243590400002},
      doi          = {10.1088/1367-2630/9/1/005},
      url          = {https://juser.fz-juelich.de/record/41064},
}