TY - JOUR
T1 - Microscopic structure of liquid GeSe2
T2 - The problem of concentration fluctuations over intermediate range distances
AU - Massobrio, Carlo
AU - Pasquarello, Alfredo
AU - Car, Roberto
PY - 1998
Y1 - 1998
N2 - A first-principle molecular dynamics study on liquid GeSe2 yields structural properties in good agreement with detailed neutron scattering data. The short range order is accurately described by a variety of bonding configurations, in which regular tetrahedra coexist with an important fraction of homopolar bonds and threefold centers. The first sharp diffraction peak in the total structure factor, which characterizes order over intermediate range distances, is also well reproduced. However, this level of theory does not yield concentration fluctuations over such distances as observed in experiment.
AB - A first-principle molecular dynamics study on liquid GeSe2 yields structural properties in good agreement with detailed neutron scattering data. The short range order is accurately described by a variety of bonding configurations, in which regular tetrahedra coexist with an important fraction of homopolar bonds and threefold centers. The first sharp diffraction peak in the total structure factor, which characterizes order over intermediate range distances, is also well reproduced. However, this level of theory does not yield concentration fluctuations over such distances as observed in experiment.
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U2 - 10.1103/PhysRevLett.80.2342
DO - 10.1103/PhysRevLett.80.2342
M3 - Article
AN - SCOPUS:0000484892
SN - 0031-9007
VL - 80
SP - 2342
EP - 2345
JO - Physical Review Letters
JF - Physical Review Letters
IS - 11
ER -