| Lead zirconate titanate is a kind of important ferroelectric material, is considered the most promising smart material, which is widely used in sensor and optical modulator, high performance microelectronic, Optoelectronic integrated device, the material science, physics, microelectronics and information science and other fields the attention of scholars. It has a perovskits structure, it is formed by lead titanate and lead zirconate,so that makes a continuous solid solution. In view of the wide application prospect, it has become one of the hot issue. Most scholars at home and abroad find the doping modification of PZT. The main electrical. Optical properties obtained by the method of physical experiment.With the development of computer simulation of materials, geometry of the application materials simulation software Materials Studio first established the PZT, and then combined with the "Reflex" module to draw the powder diffraction structure, compared with the powder diffraction pattern obtained from the experiment, verify that the model is correct. Next, using the first principle calculation module "CASTEP" geometry optimization and energy calculation, make the band structure and density of states map, analysis the calculation results, verified by the experimental results of existing.This paper mainly through the first principles calculations, obtained the parameters of material.On one hand, it help to explain some phenomeno in the experiment produced, on the other hand, some in the experiment can not be measured parameters can also be obtained by the oretical calculation, thus more effective guidance for our further work. The results of this article, to build a bridge for the relationship between material parameters and macroscopic properties, so that subsequent performance in design of new materials, new materials forecast research. The PZT ferroelectric thin films were prepared and the study provided the theoretical guidance of key. |
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