% 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{Jovari:599924,
      author       = {Jovari, Pal and Chrissanthopoulos, A. and Andrikopoulos, K.
                      S. and Pethes, I. and Kaban, I. and Kohara, S. and Beuneu,
                      B. and Yannopoulos, S. N.},
      title        = {{S}hort range order of glassy {KS}b$_5${S}$_8$ by
                      diffraction, {EXAFS}, vibrational spectroscopy and {DFT}
                      calculations},
      journal      = {Journal of non-crystalline solids},
      volume       = {616},
      issn         = {0022-3093},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PUBDB-2023-07613},
      pages        = {122461},
      year         = {2023},
      abstract     = {We report on a detailed experimental and simulation study
                      of the short- and medium-range order of a potential phase
                      change material – glassy KSb$_5$S$_8$. On the experimental
                      side, diffraction techniques and EXAFS have been employed to
                      record accurate structural data. Structural models have been
                      generated by fitting multiple datasets simultaneously with
                      the reverse Monte Carlo simulation technique. In addition,
                      density functional theory was employed to study the
                      structure and vibrational modes of selected clusters,
                      representative of the glass structure. Unconstrained RMC
                      simulation runs revealed that the average Sb-S coordination
                      number is 3.18 ± 0.2, thus Sb is mostly threefold
                      coordinated in the glassy state. The fraction of edge and
                      corner sharing SbSn polyhedra and distribution of bridging S
                      atoms (Q$^n$ distribution) have also been obtained.
                      Distribution of bridging S atoms around Sb is similar in the
                      crystalline and glassy states. DFT calculations assisted in
                      the identification of a Raman mode at ∼468 cm$< {−1}$,
                      assigned to hypervalent bonding (quasi-tetrahedral units) in
                      the glass structure.},
      cin          = {DOOR ; HAS-User},
      ddc          = {670},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      experiment   = {EXP:(DE-H253)D-BW5-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001030652500001},
      doi          = {10.1016/j.jnoncrysol.2023.122461},
      url          = {https://bib-pubdb1.desy.de/record/599924},
}