Bond energy prediction of Curie temperature of lithium niobate crystals.
A general expression of the Curie temperature (Tc) and spontaneous polarization (Ps) of lithium niobate (LN) crystals is energetically proposed by employing the viewpoint of the bond energy of constituent chemical bonds within the LN crystallographic frame. The calculated Tc values of various pure and doped LN crystals are in a good agreement with those reported data. Ps values of these LN crystals can also be quantitatively estimated in this work. It is found that the Li site is a sensitive lattice position to dominate the ferroelectricity of LN crystals. This novel method provides us a good understanding of ferroelectric behaviors of LN crystals, which may be applicable to the estimation of ferroelectric behaviors of LN-type solids.
Zhang
Xu
X
State Key Laboratory of Fine Chemicals, Department of Materials Science and Chemical Engineering, Dalian University of Technology, Dalian 116012, P. R. China.
Xue
Dongfeng
D