铁电体表面界面的电子结构

Electronic Structure at Surface and Interface of Ferroelectrics

作者简单地介绍了第一性原理计算在几种常见的钙钛矿铁电材料的表面结构研究中的应用.计算结果显示,不同材料的表面弛豫和褶皱度不完全相同.对于BaTi O3,PbTi O3和PbZrO3表面最大的离子弛豫出现在最外的终止层上,但是对SrTi O3和SrHfO3表面最大离子弛豫出现在第二层.对于SrZrO3/SrTi O3超晶格的计算表明,可以利用界面效应产生人工铁电性.

A brief review has been given to the results of first principle calculations on the surface structure of several perovskite ferroelectrics. Results are indicative of the largest relaxation happened at the outmost layer in BaTiO_3, PbTiO_3 and PbZrO_3 surface, but for SrTiO_3 and SrHfO_3, the largest relaxation occurs at the second outmost layer. Also authors results impy that rtificial ferroelectricity could be obtained through interface effect in SrZrO_3/SrTiO_3 superlattice.