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@ARTICLE{Zhang:867543,
      author       = {Zhang, Li-Chuan and Zhang, Lizhi and Qin, Guangzhao and
                      Zheng, Qing-Rong and Hu, Ming and Yan, Qing-Bo and Su, Gang},
      title        = {{T}wo-dimensional magnetic metal–organic frameworks with
                      the {S}hastry-{S}utherland lattice},
      journal      = {Chemical science},
      volume       = {10},
      number       = {44},
      issn         = {2041-6539},
      address      = {Cambridge},
      publisher    = {RSC},
      reportid     = {FZJ-2019-06166},
      pages        = {10381 - 10387},
      year         = {2019},
      abstract     = {Inspired by the successful synthesis of
                      Fe/Cu-5,5′-bis(4-pyridyl)(2,2′-bipirimidine) (PBP), a
                      family of two-dimensional (2D) metal–organic frameworks
                      (MOFs) with the Shastry-Sutherland lattice, i.e., transition
                      metal (TM)-PBP (TM = Cr, Mn, Fe, Co, Ni, Cu, Zn) has been
                      systematically investigated by means of first-principles
                      density functional theory calculations and Monte Carlo
                      simulations. Mn-PBP is discovered to be the first
                      ferromagnetic 2D MOF with the Shastry-Sutherland lattice and
                      the Curie temperature is predicted to be about 105 K, while
                      Fe-PBP, TM-PBP (TM = Cr, Co, Ni) and TM-PBP (TM = Cu, Zn)
                      are found to be stripe-order antiferromagnetic,
                      magnetic-dimerized and nonmagnetic, respectively. The
                      electronic structure calculations reveal that TM-PBP MOFs
                      are semiconductors with band gaps ranging from 0.12 eV to
                      0.85 eV, which could be easily modulated by various methods.
                      Particularly, Mn-PBP would exhibit half-metallic behavior
                      under compressive strain or appropriate electron/hole doping
                      and a Mn-PBP based spintronic device has been proposed. This
                      study not only improves the understanding of the geometric,
                      electronic and magnetic properties of the 2D TM-PBP MOF
                      family, but also provides a novel spin lattice playground
                      for the research of 2D magnetic systems, which has diverse
                      modulating possibilities and rich potential applications.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      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:000497283300017},
      doi          = {10.1039/C9SC03816G},
      url          = {https://juser.fz-juelich.de/record/867543},
}