Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$
Abstract
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.
Cite
@article{arxiv.cond-mat/0307505,
title = {Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$},
author = {Wei-Guo Yin and C. -G. Duan and W. N. Mei and J. Liu and R. W. Smith and J. R. Hardy},
journal= {arXiv preprint arXiv:cond-mat/0307505},
year = {2009}
}
Comments
RevTeX 4.0, 11 figures