% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Kovacik:825188,
      author       = {Kovacik, Roman and Murthy, Sowmya Sathyanarayana and
                      Quiroga, Carmen and Ederer, Claude and Franchini, Cesare},
      title        = {{C}ombined first-principles and model {H}amiltonian study
                      of the perovskite series {R} {M}n{O} $_{3}$ ({R} = {L}a ,
                      {P}r , {N}d , {S}m , {E}u , and {G}d)},
      journal      = {Physical review / B},
      volume       = {93},
      number       = {7},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2016-07661},
      pages        = {075139},
      year         = {2016},
      abstract     = {We merge advanced ab initio schemes (standard density
                      functional theory, hybrid functionals, and the GW
                      approximation) with model Hamiltonian approaches
                      (tight-binding and Heisenberg Hamiltonian) to study the
                      evolution of the electronic, magnetic, and dielectric
                      properties of the manganite family RMnO3
                      (R=La,Pr,Nd,Sm,Eu,and Gd). The link between first principles
                      and tight binding is established by downfolding the
                      physically relevant subset of 3d bands with eg character by
                      means of maximally localized Wannier functions (MLWFs) using
                      the VASP2WANNIER90 interface. The MLWFs are then used to
                      construct a general tight-binding Hamiltonian written as a
                      sum of the kinetic term, the Hund's rule coupling, the JT
                      coupling, and the electron-electron interaction. The
                      dispersion of the tight-binding (TB) eg bands at all levels
                      are found to match closely the MLWFs. We provide a complete
                      set of TB parameters which can serve as guidance for the
                      interpretation of future studies based on many-body
                      Hamiltonian approaches. In particular, we find that the
                      Hund's rule coupling strength, the Jahn-Teller coupling
                      strength, and the Hubbard interaction parameter U remain
                      nearly constant for all the members of the RMnO3 series,
                      whereas the nearest-neighbor hopping amplitudes show a
                      monotonic attenuation as expected from the trend of the
                      tolerance factor. Magnetic exchange interactions, computed
                      by mapping a large set of hybrid functional total energies
                      onto an Heisenberg Hamiltonian, clarify the origin of the
                      A-type magnetic ordering observed in the early rare-earth
                      manganite series as arising from a net negative out-of-plane
                      interaction energy. The obtained exchange parameters are
                      used to estimate the Néel temperature by means of Monte
                      Carlo simulations. The resulting data capture well the
                      monotonic decrease of the ordering temperature down the
                      series from R=La to Gd, in agreement with experiments. This
                      trend correlates well with the modulation of structural
                      properties, in particular with the progressive reduction of
                      the Mn-O-Mn bond angle which is associated with the
                      quenching of the volume and the decrease of the tolerance
                      factor due to the shrinkage of the ionic radii of R going
                      from La to Gd.},
      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:000370487600002},
      doi          = {10.1103/PhysRevB.93.075139},
      url          = {https://juser.fz-juelich.de/record/825188},
}