First principles studies of KNbO3, KTaO3 and LiTaO3 solid solutions

被引：0

作者：

Prosandeev, S ^{[1
]}

Cockayne, E ^{[1
]}

Burton, B ^{[1
]}

机构：

[1] NIST, Div Ceram, Mat Sci & Engn Lab, Gaithersburg, MD 20899 USA

来源：

FUNDAMENTAL PHYSICS OF FERROELECTRICS 2002 | 2002年 / 626卷

关键词：

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

KTaO3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K1-x,Li-x]TaO3 (KLT) and K[Ta1-x,Nb-x]O-3 (KTN) supercells. Our results show Li displacements and potential barrier heights in KLT that are in excellent agreement with values obtained from experimental fits. Dramatic changes in B-site dynamical charges occur in KTN in response to changes in near neighbor (nn) coordination. These effects can be explained by heterogeneity in the local electronic dielectric permittivity.

引用

页码：64 / 73

页数：10

共 21 条

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