PZT固溶体的价电子结构与铁电性

Valence Electron Structure and Ferroelectricity of PZT Solid Solution

应用固体与分子经验理论(EET)计算了铁电材料PbZrxTi1-xO3(0<x<1)体系的价电子结构。研究表明,O的2p轨道与B位原子(Zr或Ti)的最外层d轨道的杂化是铁电性的必要条件。PZT为四方钙钛矿结构时,B位原子相对于O发生了一个位移,由此产生了一个电偶极矩(自发极化),B位原子和O原子共价作用的强度(表现为nA的大小)明显大于其他原子间的共价作用,且杂化的强弱可表明铁电性的强弱。Zr的取代量的多少对铁电性的好坏也有直接的影响。计算结果与其他相关文献进行了对比,指出该经验理论用于研究PZT的可行性和有效性。

The valence electron structures of PbZrxTi1-xO3（0x1） piezoelectric materials were calculated by using the empirical theory（EET） of solids and molecules.The results of calculations show that to some extent the ferroelectricity of PZT can be related to the hybridizing performance of O 2p orbit and the outset d orbit of B position atom.When PZT is tetragonal perovskite structure,there is a displacement between B position atom and O atom.The displacement can lead to the generation of electric dipole moment.The hybridization intensity of O 2p orbit and B position atom is significantly greater than that of other atoms.The strength of hybrid orbit indicates the strength of ferroelectricity.And the quantity of Zr has a direct influence on the ferroelectricity of PZT materials.The results of calculations were also compared with some other corresponding results in the literature.It is found that the empirical theory used to research PZT materials is feasible and effective.