eprintid: 10192846
rev_number: 9
eprint_status: archive
userid: 699
dir: disk0/10/19/28/46
datestamp: 2024-05-30 11:55:56
lastmod: 2024-12-09 15:48:37
status_changed: 2024-05-30 11:55:56
type: article
metadata_visibility: show
sword_depositor: 699
creators_name: Luo, Bingcheng
creators_name: Zhang, Zhesi
creators_name: Li, Mengyang
creators_name: Li, Huanxin
creators_name: Zhang, Zili
creators_name: Song, Hongzhou
title: Atomic-scale insights into electronic, structural, dielectric, and ferroelectric properties of Ba(Zr, Ti)O₃ perovskites
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F43
keywords: Ferroelectric polarization, 
Ferroelectric instability, 
Lattice dynamics, 
Phonon dispersion, 
Barium zirconate titanate
note: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
abstract: Ba(Zr, Ti)O3 perovskites are promising lead-free piezoelectric and relaxor ferroelectric materials for energy storage and harvest devices, of which the ferroelectric mechanism has long been ambiguous. We theoretically investigated the ferroelectric mechanism from the electronic and atomic scale using first-principles calculation based on density functional theory and density functional perturbation theory. With increasing zirconium content, it is obtained a lattice expansion and a decrease in the ferroelectric polarization in agreement with experiment. An unstable zone-center phonon mode is observed in the polar ferroelectric phase, which tends to stabilizein the nonpolar paraelectric phase, which is associated with the engineering of the relative displacement of the B-site ions that alters the short-range force. The newly formed Ti/Zr (dzx,dyz)-O (2px,2py) π-type bonds are discovered to be the origin of the Ba(Zr, Ti)O3ferroelectric instability and polarization. Local relaxation strains caused by lattice misalignment of the ionic displacements of Ti ions and Zr ions suppress the polarization of Ba(Zr, Ti)O3 by counteracting the off-centering of Ti ions and adjacent Zr ions in certain directions.
date: 2024-02
date_type: published
publisher: Elsevier
official_url: https://doi.org/10.1016/j.mseb.2023.117053
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_id: 2266625
doi: 10.1016/j.mseb.2023.117053
lyricists_name: Li, Huanxin
lyricists_id: HLIPX63
actors_name: Li, Huanxin
actors_id: HLIPX63
actors_role: owner
funding_acknowledgements: 52202154 [National Natural Science Foundation of China]; [High-performance Computing Platform of China Agricultural University]
full_text_status: public
publication: Materials Science and Engineering B: Advanced Functional Solid-state Materials
volume: 300
article_number: 117053
pages: 8
issn: 0921-5107
citation:        Luo, Bingcheng;    Zhang, Zhesi;    Li, Mengyang;    Li, Huanxin;    Zhang, Zili;    Song, Hongzhou;      (2024)    Atomic-scale insights into electronic, structural, dielectric, and ferroelectric properties of Ba(Zr, Ti)O₃ perovskites.                   Materials Science and Engineering B: Advanced Functional Solid-state Materials , 300     , Article 117053.  10.1016/j.mseb.2023.117053 <https://doi.org/10.1016/j.mseb.2023.117053>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10192846/1/Atomic%20Scale%20Insights.pdf