88 research outputs found
Temperature Evolution of Sodium Nitrite Structure in a Restricted Geometry
The NaNO nanocomposite ferroelectric material in porous glass was
studied by neutron diffraction. For the first time the details of the crystal
structure including positions and anisotropic thermal parameters were
determined for the solid material, embedded in a porous matrix, in ferro- and
paraelectric phases. It is demonstrated that in the ferroelectric phase the
structure is consistent with bulk data but above transition temperature the
giant growth of amplitudes of thermal vibrations is observed, resulting in the
formation of a "premelted state". Such a conclusion is in a good agreement with
the results of dielectric measurements published earlier.Comment: 4 pages, 4 figure
Molecular dynamics simulation of the order-disorder phase transition in solid NaNO
We present molecular dynamics simulations of solid NaNO using pair
potentials with the rigid-ion model. The crystal potential surface is
calculated by using an \emph{a priori} method which integrates the \emph{ab
initio} calculations with the Gordon-Kim electron gas theory. This approach is
carefully examined by using different population analysis methods and comparing
the intermolecular interactions resulting from this approach with those from
the \emph{ab initio} Hartree-Fock calculations. Our numerics shows that the
ferroelectric-paraelectric phase transition in solid NaNO is triggered by
rotation of the nitrite ions around the crystallographical c axis, in agreement
with recent X-ray experiments [Gohda \textit{et al.}, Phys. Rev. B \textbf{63},
14101 (2000)]. The crystal-field effects on the nitrite ion are also addressed.
Remarkable internal charge-transfer effect is found.Comment: RevTeX 4.0, 11 figure
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