Prosandeev, S.
, Cockayne, E.
and Burton, B.
(2002),
First Principles Studies of KnbO<sub>3</sub>, KtaO<sub>3</sub> and LiTaO<sub>3</sub> Solid Solutions, Fundamental Physics of Ferroelectrics, Workshop | | Fundamental Physics of Ferroelectrics 2002 | AIP
(Accessed October 20, 2025)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
First Principles Studies of KnbO3, KtaO3 and LiTaO3 Solid Solutions
Published
Author(s)
, ,
Abstract
KTaO3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K1-x,Lix]TaO3 (KLT) and K[Ta1-xNbx]O3 (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 permittivityProceedings Title
Fundamental Physics of Ferroelectrics, Workshop | | Fundamental Physics of Ferroelectrics 2002 | AIP
Conference Dates
February 3-6, 2002
Conference Title
AIP Conference Proceedings
Pub Type
Conferences
Keywords
dielectric permittivity, dynamical charges, ionic nopping, KLT, KTN, potassium lithium tantalite, potassium tantalum
Citation
Issues
If you have any questions about this publication or are having problems accessing it, please contact [email protected].
Created August 1, 2002, Updated February 19, 2017