Effect of interstitial hydrogen impurities on ferroelectric polarization in PbTiO3

被引:77
作者
Park, CH
Chadi, DJ
机构
[1] Pusan Natl Univ, Res Ctr Dielect & Adv Matter Phys, Pusan 609735, South Korea
[2] NEC Res Inst, Princeton, NJ 08540 USA
关键词
D O I
10.1103/PhysRevLett.84.4717
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We investigate the electronic and atomic structure of interstitial hydrogen impurities in PbTiO3 and investigate their effect on ferroelectric polarization through first-principles total-energy calculations. Interstitial H in PbTiO3 is found to bond to oxygen and to act as a shallow donor impurity. At equilibrium, H does not much affect nearby Ti-O bonds and the H-O dipole increases the polarization. The barrier for reversing the defect dipole can give rise to imprint (extra stabilization of one of the two polarization modes).
引用
收藏
页码:4717 / 4720
页数:4
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