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.
Preview |
Text
Atomic Scale Insights.pdf - Other Download (1MB) | Preview |
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.
| Type: | Article |
|---|---|
| Title: | Atomic-scale insights into electronic, structural, dielectric, and ferroelectric properties of Ba(Zr, Ti)O₃ perovskites |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.mseb.2023.117053 |
| Publisher version: | https://doi.org/10.1016/j.mseb.2023.117053 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Ferroelectric polarization, Ferroelectric instability, Lattice dynamics, Phonon dispersion, Barium zirconate titanate |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10192846 |
Archive Staff Only
 |
View Item |
