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@ARTICLE{Akola:9152,
      author       = {Akola, J. and Jones, R. O. and Kohara, S. and Usuki, T. and
                      Bychkov, E.},
      title        = {{D}ensity variations in liquid tellurium: {R}oles of rings,
                      chains and cavities},
      journal      = {Physical review / B},
      volume       = {81},
      number       = {9},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-9152},
      pages        = {094202},
      year         = {2010},
      note         = {The HEXRD experiment was approved by JASRI (Proposal No.
                      2009A1207), and the calculations were performed on IBM Blue
                      Gene/P and p6 575 computers in the FZ Julich with grants
                      from the FZJ and the John von Neumann Institute for
                      Computing (NIC). We thank C. Bichara for discussions and
                      providing the original data of Ref. 5, and the Academy of
                      Finland (J.A.), the Japan Science and Technology Agency (S.
                      K. and T. U.), and the European Union Interreg IVA Program
                      (E. B.) for support.},
      abstract     = {Liquid tellurium has been studied by
                      density-functional/molecular-dynamics simulations at 560,
                      625, 722, and 970 K and by high-energy x-ray diffraction
                      (HEXRD) at 763 K and 973 K. The HEXRD measurements agree
                      very well with earlier neutron-scattering data of Menelle et
                      al. The density maximum near the melting point (722 K)
                      reflects the competition between twofold and threefold local
                      coordination, which results in chain formation and changed
                      ring statistics at lower T, and the variation with T of the
                      volume of cavities (26-35 $\%$ of the total). A higher-order
                      gradient expansion of the exchange-correlation functional is
                      needed to describe structural details. Changes in the
                      electronic properties (band gap and dc conductivity) upon
                      cooling are consistent with a transition from a
                      high-temperature metal to a semiconductor.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000276207300045},
      doi          = {10.1103/PhysRevB.81.094202},
      url          = {https://juser.fz-juelich.de/record/9152},
}