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@ARTICLE{Kudryavtseva:208877,
      author       = {Kudryavtseva, I. and Klopov, M. and Lushchik, A. and
                      Lushchik, Ch and Maaroos, A. and Pishtshev, A.},
      title        = {{E}lectronic excitations and self-trapping of electrons and
                      holes in ${C}a{SO}_4$},
      journal      = {Physica scripta},
      volume       = {89},
      number       = {4},
      issn         = {1402-4896},
      address      = {Bristol},
      publisher    = {IoP Publ.},
      reportid     = {PUBDB-2015-01929},
      pages        = {044013},
      year         = {2014},
      abstract     = {A first-principles study of the electronic properties of a
                      CaSO4 anhydrite structural phase has been performed. A
                      theoretical estimation for the fundamental band gap (p → s
                      transitions) is Eg = 9.6 eV and a proper threshold for p →
                      d transitions is Epd = 10.8 eV. These values agree with the
                      data obtained for a set of CaSO4 doped with Gd3+, Dy3+, Tm3+
                      and Tb3+ ions using the methods of low-temperature highly
                      sensitive luminescence and thermoactivation spectroscopy.
                      The results are consistent with theoretical predictions of a
                      possible low-temperature self-trapping of oxygen p-holes.
                      The hopping diffusion of hole polarons starts above ~40 K
                      and is accompanied by a ~50–60 K peak of thermally
                      stimulated luminescence of RE3+ ions caused due to the
                      recombination of hole polarons with the electrons localized
                      at RE3+. There is no direct evidence of the self-trapping of
                      heavy d-electrons, however, one can argue that their motion
                      rather differs from that of conduction s-electrons.},
      cin          = {DOOR},
      ddc          = {530},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {DORIS Beamline I (POF2-54G13) / FS-Proposal: I-20110905 EC
                      (I-20110905-EC) / ELISA - European Light Sources Activities
                      - Synchrotrons and Free Electron Lasers (226716)},
      pid          = {G:(DE-H253)POF2-I-20130405 / G:(DE-H253)I-20110905-EC /
                      G:(EU-Grant)226716},
      experiment   = {EXP:(DE-H253)D-I-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000333449400014},
      doi          = {10.1088/0031-8949/89/4/044013},
      url          = {https://bib-pubdb1.desy.de/record/208877},
}