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@ARTICLE{GonzalezSzwacki:1018244,
      author       = {Gonzalez Szwacki, Nevill and Fabrykiewicz, Piotr and
                      Sosnowska, Izabela and Fauth, François and Suard,
                      Emmanuelle and Przeniosło, Radosław},
      title        = {{O}rthorhombic {S}ymmetry and {A}nisotropic {P}roperties of
                      {R}utile {T}i{O}$_2$},
      journal      = {The journal of physical chemistry / C},
      volume       = {127},
      number       = {38},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2023-04640},
      pages        = {19240 - 19249},
      year         = {2023},
      abstract     = {The symmetry of the material is an important factor
                      determining its properties. In this work, we demonstrate
                      both experimentally and by numerical simulations that the
                      actual symmetry of the rutile phase of TiO$_2$ is
                      orthorhombic, described with space group $Pnnm$, in contrast
                      to what it is commonly believed that rutile TiO$_2$ has a
                      tetragonal symmetry, described with space group $P4_2/mnm$.
                      We present very precise first-principles calculations for
                      the determination of the structural properties of rutile
                      TiO$_2$ and highlight the relevance of using the revised
                      regularized SCAN meta-GGA density functional for the
                      interpretation and analysis of neutron and synchrotron
                      radiation diffraction measurements. The lowering of the
                      symmetry has a small but not negligible influence on the
                      elastic, vibrational, and optical properties of rutile
                      TiO$_2$.},
      cin          = {JCNS-FRM-II / JARA-FIT / JCNS-2 / MLZ / JCNS-4},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)JCNS-2-20110106 /
                      I:(DE-588b)4597118-3 / I:(DE-Juel1)JCNS-4-20201012},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ)
                      (POF4-6G4) / 632 - Materials – Quantum, Complex and
                      Functional Materials (POF4-632)},
      pid          = {G:(DE-HGF)POF4-6G4 / G:(DE-HGF)POF4-632},
      experiment   = {EXP:(DE-MLZ)External-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001068465800001},
      doi          = {10.1021/acs.jpcc.3c04573},
      url          = {https://juser.fz-juelich.de/record/1018244},
}