Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
ISSN-L : 1348-6535
Feature: Cutting Edge Research on Electroceramics 2023: Full papers
Simulating valence of dopant in BaTiO3 at room temperature
Yuki SakaiMinoru RyuYoshiki Iwazaki
Author information
JOURNAL OPEN ACCESS

2024 Volume 132 Issue 7 Pages 375-380

Details
Abstract

We study the valences of dopants in BaTiO3 at room temperature based on a thermodynamic model combined with first-principles simulations. Here we assume that cations and anions are frozen-in at different temperatures during a sintering process. We calculated the defect concentration at two different temperatures (sintering temperature and anion freeze-in temperature) to eventually obtain defect concentrations at the room temperature. Our first-principles results show that variable valence dopants exhibit different valences depending on the simulation temperature.

Content from these authors
© 2024 The Ceramic Society of Japan

この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
https://creativecommons.org/licenses/by/4.0/deed.ja
Previous article Next article
feedback
Top