三元系PZT基铁电薄膜微观机理研究-物理电子学专业论文.docxVIP

万方数据 万方数据 Subject: Research on microscopic theory of the ternary system PZT ferroelectric thin film Specialty: Physical Electronics Name: Chen Dan (Signature) Instructor: Zhang Tao Tian Yuxian (Signature) ABSTRACT The ferroelectric thin film is a kind of important functional materials in the related applications. The lead zirconate titanate (PZT) based ferroelectric thin films are more extensively used, which own excellent properties, such as ferroelectrics and piezoelectrics. With the development of the micro-device and micro-nano technology, the traditional ferroelectric thin films can not keep up with the developing requirements. For getting some new excellent ferroelectric thin films, we modified the PZT based ferroelectric thin films with different elements doped The research on the micro mechanism of the excellent properties of the multi compound ferroelectric thin films has become the focus of this research field. The research on microscopic mechanism of the ternary PZT based ferroelectric thin films is made. The CASTEP module is used to study on the doping effects of Pb(Mn1/3Nb2/3)O3 into PZT, and theoretical model of PMnN-PZT is built. The calculations of the geometric structure and electronic structure of PMnN-PZT with the first principles method based on density functional theory are made. The analyzation on the property of pure PZT films and the PZT doped with different proportion of PMnN are done, such as the density of the state, band structure. The effects of addition of PMnN into PZT are studied on. The main results are the following: The proper doping ratio of PMnN into PZT causes the crystal constant changing, which doesn’t change the crystal phase. Based on the results of comparison of different proportion PMnN addition to the same Zr/Ti ratio PZT, and the doping ratio of PMnN into PZT should be smaller than 10 percent.Otherwise the optimization can’t convergence. With the increasing of PMnN doping percent, the Mn and Nb tend to substitute Zr