Publication Date:
2015-08-14
Description:
The phase transitions and ferroelectricity of LiNbO 3 and LiTaO 3 have been investigated theoretically from first principles. The phonon analyses and the molecular dynamics simulations revealed that the ferroelectric phase transition is not conventional displacive type but order-disorder type with strong correlation between cation displacements. According to the evaluated potential energy surfaces around the paraelectric structures, the large difference in ferroelectricity between the two oxides results from the little difference in short-range interionic interaction between Nb-O and Ta-O. As the results of the crystal orbital overlap population analyses, the different short-range interaction originates from the difference in covalency between Nb4 d -O2 p and Ta5 d -O2 p orbitals, particularly d xz - p x / d yz - p y orbitals ( π orbitals), from the electronic point of view.
Print ISSN:
0021-8979
Electronic ISSN:
1089-7550
Topics:
Physics
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