PZT压电陶瓷的微观结构研究及能带计算

Study on Structure and Theoretical Calculation of PZT Piezoelectric Ceramics

用固相反应烧结法制备了纯相ＰＺＴ及掺Ｌａ３＋、Ｎｂ５＋的ＰＺＴ压电陶瓷片，利用计算机程序ＰＯＷＤ１２模拟出了样品的空间位置，从理论上说明了样品在居里点以下具有压电性能。用ＸＰＳ现代测试手段分析了样品中电子的分布情况。根据固体物理中的能带论，用量子化学方法计算了ＰＺＴ压电陶瓷的带结构。理论计算与ＸＰＳ测试吻合较好。

The pure PZT and La￣(3+)、Nb￣(5+) doped PZT piezoelectric ceramics were prepared by the method of solid reaction sintering.The program POWD12 was used to simulate the coordination of each ion in the structure of PZT sample.It is interpreted in theory that the specimen has piezoelectric property below Curie temperature.XPS was used to analyse the distribution of electrons in the specimen.Based on the band theory in solid physics and the method of quantum chemistry the band structure of PZT piezoelectronic ceramics was calculated.The results of calculations coincide with the results of XPS.