Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$

Details Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$ Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$

2003-07-21

arxiv.org/abs/cond-mat/0307505v1

Physical Review B 68, 174106 (2003)

Physics

Condensed Matter

Materials Science

RevTeX 4.0, 11 figures

Scientific paper

10.1103/PhysRevB.68.174106

We present molecular dynamics simulations of solid NaNO$_2$ 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$_2$ 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.

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