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@ARTICLE{Zschornak:481519,
      author       = {Zschornak, Matthias and Wagner, Christian and Nentwich,
                      Melanie and Fischer, Karl F. and Vallinayagam, Muthu},
      title        = {{A}dvances in the {P}arameter {S}pace {C}oncept towards
                      {P}icometer {P}recise {C}rystal {S}tructure
                      {R}efinement—{A} {R}esolution {S}tudy},
      journal      = {Journal of applied crystallography},
      volume       = {14},
      number       = {8},
      issn         = {2073-4352},
      address      = {[S.l.]},
      publisher    = {Wiley-Blackwell},
      reportid     = {PUBDB-2022-04416},
      pages        = {684},
      year         = {2024},
      abstract     = {The Parameter Space Concept (PSC) is an alternative
                      approach to solving and refining (partial) crystal
                      structures from very few pre-chosen X-ray or neutron
                      diffraction amplitudes without the use of Fourier inversion.
                      PSC interprets those amplitudes as piecewise analytic
                      hyper-surfaces, so-called isosurfaces, in the Parameter
                      Space, which is spanned by the spatial coordinates of all
                      atoms of interest. The intersections of all isosurfaces
                      constitute the (possibly degenerate) structure solution. The
                      present feasibility study investigates the La and Sr split
                      position of the potential high-temperature super-conductor
                      La$_{0.5}$Sr$_{1.5}$MnO$_{4}$ $I4/mmm$, with a postulated
                      total displacement between La and Sr of a few pm by
                      theoretical amplitudes of pre-selected $00l$ reflections ($l
                      = 2, 4, \ldots, 20$). The revision of 15-year-old results
                      with state-of-the-art computing equipment enhances the
                      former simplified model by varying the scattering power
                      ratio$f_{\text{La}}/f_{\text{Sr}}$, as exploitable by means
                      of resonant scattering contrast at synchrotron facilities,
                      and irrevocably reveals one of the two originally proposed
                      solutions as being a “blurred” pseudo-solution. Finally,
                      studying the resolution limits of PSC as a function of
                      intensity errors by means of Monte-Carlo simulations shows
                      both that the split can only be resolved for sufficiently
                      low errors and, particularly for the resonant scattering
                      contrast, a theoretical precision down to $\pm 0.19\,$pm can
                      be achieved for this specific structural problem.},
      cin          = {FS-PETRA-D / IT / DOOR ; HAS-User},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-PETRA-D-20210408 / I:(DE-H253)IT-20120731 /
                      I:(DE-H253)HAS-User-20120731},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632) / 6G3 - PETRA III (DESY) (POF4-6G3) /
                      DFG project 442646446 - Parameter Space Concept als
                      Strukturlösungsmethodik für die Einkristalldiffraktometrie
                      (442646446) / DFG project 409743569 - Kontrollierte
                      Einstellung der Atomstruktur in Funktionsmaterialien durch
                      akustische Wellen und elektrische Felder (409743569) /
                      EURIZON - European network for developing new horizons for
                      RIs (871072)},
      pid          = {G:(DE-HGF)POF4-632 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)442646446 / G:(GEPRIS)409743569 /
                      G:(EU-Grant)871072},
      experiment   = {EXP:(DE-H253)P-P23-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001305819200001},
      doi          = {10.3390/cryst14080684},
      url          = {https://bib-pubdb1.desy.de/record/481519},
}