Atomic-Scale Studies of Ferro Electrics

本提案概述了铁电陶瓷材料，如钛酸铅锆（PZT）和锡掺杂化合物（PSZT）的原子尺度研究的理论和实验相结合的方案。17O NMR/NQR测量将确定电场梯度作为局部电子结构的微观探针。局部密度理论框架下的电子结构计算将用于帮助解释这些测量结果。研究掺杂对铁电向反铁电跃迁的影响。%%%%本提案结合理论和实验研究，探讨掺杂对PZT和PZT等铁电体的影响。局部电子结构将被仔细研究。从NMR/NQR测量得到的电场梯度将借助局部密度理论的计算来解释。

This proposal outlined a combined theoretical and experimental program of atomic-scale studies of ferroelectric ceramic materials, such as lead zirconium titanate (PZT) and tin-doped compounds (PSZT). 17O NMR/NQR measurements will determine electric field gradients as a microscopic probe of the local electronic structure. Electronic structure calculations in the framework of Local Density theory will be used to help interpret these measurements. The influence of doping on the ferroelectric to antiferroelectric transition will be investigated. %%%% This proposal combines the theoretical and experiemtnal studies to investigate the effect of doping on ferroelectrics such as PZT and PSZT. Local electronic structure will be carefully studied. Electric field gradients as measured from NMR/NQR measurements will be interpreted with the help of calculations from the Local Desity theory.