First Principles Studies of KnbO3, KtaO3 and LiTaO3 Solid Solutions

S A. Prosandeev; Eric J. Cockayne; Benjamin P. Burton

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PUBLICATIONS

First Principles Studies of KnbO₃, KtaO₃ and LiTaO₃ Solid Solutions

Published

August 1, 2002

Author(s)

S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton

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 permittivity

Proceedings 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

Biomaterials and Ceramics

Citation

Prosandeev, S. , Cockayne, E. and Burton, B. (2002), First Principles Studies of KnbO3, KtaO3 and LiTaO3 Solid Solutions, Fundamental Physics of Ferroelectrics, Workshop | | Fundamental Physics of Ferroelectrics 2002 | AIP (Accessed April 25, 2024)

Created August 1, 2002, Updated February 19, 2017