Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure

Frederik Claeyssens; Josep M. Oliva; Daniel Sánchez-Portal; Neil L. Allan

doi:10.1039/B309000K

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

Ab initio predictions of ferroelectric ternary fluorides with the LiNbO₃ structure†

Frederik Claeyssens,^a Josep M. Oliva,^a Daniel Sánchez-Portal^b and Neil L. Allan*^a

Author affiliations

* Corresponding authors

^a School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK
E-mail: n.l.allan@bristol.ac.uk

^b Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, Po Manuel de Lardizábal 4, E-20018 Donostia, Spain

Abstract

First-principles periodic density-functional theory calculations suggest ternary fluorides LiMgF₃, NaCaF₃ and LiNiF₃ should adopt the ferroelectric LiNbO₃ structure at low temperatures; LiMgF₃ and LiNiF₃ are predicted to have negative enthalpies of formation from the binary fluorides.

Download options Please wait...

Supplementary files

CASTEP and SIESTA calculations PDF (349K)

Article information

DOI: https://doi.org/10.1039/B309000K
Article type: Communication
Submitted: 29 Jul 2003
Accepted: 22 Aug 2003
First published: 08 Sep 2003

Download Citation

Chem. Commun., 2003, 2440-2441

Permissions

Request permissions

Ab initio predictions of ferroelectric ternary fluorides with the LiNbO₃ structure

F. Claeyssens, J. M. Oliva, D. Sánchez-Portal and N. L. Allan, Chem. Commun., 2003, 2440 DOI: 10.1039/B309000K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

Chemical Communications