Surface properties of the (001) surface of cubic PbZrO3 and PbTiO3

被引：4

作者：

Wang, Yuan Xu ^{[1
]}

机构：

[1] Henan Univ, Sch Phys & Informat Optoelect, Kaifeng 475001, Peoples R China

[2] Natl Inst Mat Sci, Computat Mat Sci Ctr, Tsukuba, Ibaraki 3050044, Japan

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2007年 / 244卷 / 02期

关键词：

D O I：

10.1002/pssb.200642383

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The (001) surface of cubic PbZrO3 and PbTiO3 with the PbO and B(Ti or Zr)O-2-terminations has been investigated using a plane wave ultrasoft pseudopotential method within the density functional theory. The results of the grand thermodynamic potential show that only the PbO-terminated surface can exist. The different surface relaxation behavior of the PbO-terminated surface between PbZrO3 and PbTiO3 is mainly due to the larger cell volume of cubic PbZrO3 than cubic PbTiO3. The different surface dipole moments between PbZrO3 and PbTiO3 with both types terminations are discussed. The surface states appear on the band structure of the PbO-terminated surface for cubic PbZrO3. (C) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：602 / 609

页数：8

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