% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Akola:21034,
      author       = {Akola, J. and Jones, R. O.},
      title        = {{S}tructure and dynamics in amorphous tellurium and {T}en
                      clusters: {A} density functional study},
      journal      = {Physical review / B},
      volume       = {85},
      number       = {13},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-21034},
      pages        = {134103},
      year         = {2012},
      note         = {The calculations were performed on IBM Blue Gene/P (Jugene)
                      and Intel Xeon computers in the FZ Julich with grants from
                      the FZJ and the John von Neumann Institute for Computing
                      (NIC). We thank S. Kohara for computing the ring
                      distributions [Fig. 12(a)], J. Heinen and co-workers,
                      particularly I. Heimbach and F. Rhiem, for developing an
                      efficient program for cavity analysis, and J. C. Mauro for
                      providing original data from Ref. 22 [Fig. 7(a)]. J.A.
                      thanks the Academy of Finland for financial support.},
      abstract     = {Density functional/molecular dynamics simulations have been
                      performed on amorphous tellurium (a melt-quenched sample of
                      343 atoms at 300 K) and on Te clusters with up to 16 atoms.
                      The former extend our calculations on liquid Te at 560, 625,
                      722, and 970 K [Phys. Rev. B 81, 094202 (2010)]. We discuss
                      trends in structures (including those of other group-16
                      elements), electronic densities of states, and vibration
                      frequencies. Chain structures are common in S and Se, but
                      the chains in amorphous Te are short, and branching sites
                      with threefold-coordinated atoms are common. The energy
                      difference between two- and threefold local coordination
                      depends sensitively on the exchange-correlation functional
                      used. Cavities are characteristic of amorphous Te $(37\%$ of
                      total volume), but are absent in crystalline (trigonal) Te.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000302605400001},
      doi          = {10.1103/PhysRevB.85.134103},
      url          = {https://juser.fz-juelich.de/record/21034},
}