摘要
计算了铁电固溶体PbZ r0.5T i0.5O3的态密度、能带结构及(100)平面的电子密度图。通过对它的态密度和能带的分析,发现在PbZ r0.5T i0.5O3中钛原子的d电子与氧原子的p电子间存在强烈的轨道杂化,这种杂化对锆钛酸铅的铁电性有着重要的作用。和纯钛酸铅一样,铅原子对PbZ r0.5T i0.5O3的铁电性的存在也有重要作用。
In order to understand the ferroelectricity of PbZr0.5Ti0.5O3, the density of states, charge density distribution and band structure are calculated. There is a hybridization between Ti d and Op, which is responsible for the tendency to ferroelectricity. The results also show that the atoms Pb and Ti act similarly as in pure Pb- TiO3.
出处
《压电与声光》
CSCD
北大核心
2005年第5期544-546,共3页
Piezoelectrics & Acoustooptics
关键词
铁电体
第一性原理
锆钛酸铅
ferroelectrics
first principle
PbZr0.5Ti0.5O3
