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First Principles Studies of KnbO3, KtaO3 and LiTaO3 Solid Solutions

Published

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

Keywords

dielectric permittivity, dynamical charges, ionic nopping, KLT, KTN, potassium lithium tantalite, potassium tantalum

Citation

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 March 1, 2024)
Created August 1, 2002, Updated February 19, 2017