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@ARTICLE{Kashid:156113,
      author       = {Kashid, Vikas and Schena, Timo and Zimmermann, Bernd and
                      Mokrousov, Yuriy and Blügel, Stefan and Shah, Vaishali and
                      Salunke, H. G.},
      title        = {{D}zyaloshinskii-{M}oriya interaction and chiral magnetism
                      in 3d − 5d zigzag chains: {T}ight-binding model and ab
                      initio calculations},
      journal      = {Physical review / B},
      volume       = {90},
      number       = {5},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-04987},
      pages        = {054412},
      year         = {2014},
      abstract     = {We investigate the chiral magnetic order in freestanding
                      planar 3d−5d biatomic metallic chains (3d: Fe, Co; 5d: Ir,
                      Pt, Au) using first-principles calculations based on density
                      functional theory. We find that the antisymmetric exchange
                      interaction, commonly known as the Dzyaloshinskii-Moriya
                      interaction (DMI), contributes significantly to the
                      energetics of the magnetic structure. For the Fe-Pt and
                      Co-Pt chains, the DMI can compete with the isotropic
                      Heisenberg-type exchange interaction and the
                      magnetocrystalline anisotropy energy, and for both cases a
                      homogeneous left-rotating cycloidal chiral spin-spiral with
                      a wavelength of 51 Å and 36 Å, respectively, was found.
                      The sign of the DMI, which determines the handedness of the
                      magnetic structure, changes in the sequence of the 5d atoms
                      Ir(+), Pt(−), Au(+). We use the full-potential linearized
                      augmented plane wave method and perform self-consistent
                      calculations of homogeneous spin spirals, calculating the
                      DMI by treating the effect of spin-orbit interaction in the
                      basis of the spin-spiral states in first-order perturbation
                      theory. To gain insight into the DMI results of our ab
                      initio calculations, we develop a minimal tight-binding
                      model of three atoms and four orbitals that contains all
                      essential features: the spin canting between the magnetic 3d
                      atoms, the spin-orbit interaction at the 5d atoms, and the
                      structure inversion asymmetry facilitated by the triangular
                      geometry. We find that spin canting can lead to spin-orbit
                      active eigenstates that split in energy due to the
                      spin-orbit interaction at the 5d atom. We show that the sign
                      and strength of the hybridization, the bonding or
                      antibonding character between d orbitals of the magnetic and
                      nonmagnetic sites, the bandwidth, and the energy difference
                      between occupied and unoccupied states of different spin
                      projection determine the sign and strength of the DMI. The
                      key features observed in the trimer model are also found in
                      the first-principles results.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000341266000004},
      doi          = {10.1103/PhysRevB.90.054412},
      url          = {https://juser.fz-juelich.de/record/156113},
}