First-Principles Study of Pressure-Induced Structural Phase Transitions in BaZrO3

IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER
Wenxia Feng
{"title":"First-Principles Study of Pressure-Induced Structural Phase Transitions in BaZrO3","authors":"Wenxia Feng","doi":"10.1134/S1063783424601632","DOIUrl":null,"url":null,"abstract":"<p>Perovskite BaZrO<sub>3</sub> possesses higher phase stability from room temperature up to its melting point, yet pressure can induce phase transitions. However, detailed theoretical reports on pressure-induced transformations are scarce. We investigated the pressure-induced phase transition, elastic and electronic properties of BaZrO<sub>3</sub> under high pressure using first-principles calculations. The findings reveal that BaZrO<sub>3</sub> undergoes a series of structural transitions with increasing pressure, shifting from a cubic perovskite structure (<span>\\(Pm\\bar {3}m\\)</span>) to an orthorhombic structure (<i>Cmcm</i>), and subsequently to a tetragonal structure (<span>\\(I4{\\text{/}}mcm\\)</span>). These transitions occur at pressures of 3.5 and 20 GPa, respectively. The calculated transition pressure from <i>Cmcm</i> to <span>\\(I4{\\text{/}}mcm\\)</span> structure is consistent well with experimental values, and the predicted <i>Cmcm</i> structure should be further testified by future experimental study. At zero pressure, the mechanical stability of perovskite BaZrO<sub>3</sub> is assessed through elastic constants. Additionally, all stable polymorphs of BaZrO<sub>3</sub> remain insulating nature under high hydrostatic pressure. This investigation provides insight into the complex pressure-induced phase transformations in BaZrO<sub>3</sub> and offers guidance for future experimental investigations and potential applications.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 2","pages":"104 - 110"},"PeriodicalIF":0.9000,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics of the Solid State","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1134/S1063783424601632","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0

Abstract

Perovskite BaZrO3 possesses higher phase stability from room temperature up to its melting point, yet pressure can induce phase transitions. However, detailed theoretical reports on pressure-induced transformations are scarce. We investigated the pressure-induced phase transition, elastic and electronic properties of BaZrO3 under high pressure using first-principles calculations. The findings reveal that BaZrO3 undergoes a series of structural transitions with increasing pressure, shifting from a cubic perovskite structure (\(Pm\bar {3}m\)) to an orthorhombic structure (Cmcm), and subsequently to a tetragonal structure (\(I4{\text{/}}mcm\)). These transitions occur at pressures of 3.5 and 20 GPa, respectively. The calculated transition pressure from Cmcm to \(I4{\text{/}}mcm\) structure is consistent well with experimental values, and the predicted Cmcm structure should be further testified by future experimental study. At zero pressure, the mechanical stability of perovskite BaZrO3 is assessed through elastic constants. Additionally, all stable polymorphs of BaZrO3 remain insulating nature under high hydrostatic pressure. This investigation provides insight into the complex pressure-induced phase transformations in BaZrO3 and offers guidance for future experimental investigations and potential applications.

Abstract Image

压力诱导BaZrO3结构相变的第一性原理研究
从室温到熔点,钙钛矿BaZrO3具有较高的相稳定性,但压力可以诱导相变。然而,关于压力诱导转化的详细理论报告很少。利用第一性原理计算研究了高压下BaZrO3的压力诱导相变、弹性和电子性质。研究结果表明,随着压力的增加,BaZrO3经历了一系列的结构转变,从立方钙钛矿结构(\(Pm\bar {3}m\))转变为正交结构(Cmcm),然后转变为四方结构(\(I4{\text{/}}mcm\))。这些转变分别发生在3.5 GPa和20 GPa的压力下。计算得到的从Cmcm到\(I4{\text{/}}mcm\)结构的过渡压力与实验值吻合较好,预测的Cmcm结构有待于进一步的实验研究验证。在零压力下,通过弹性常数评价了钙钛矿BaZrO3的机械稳定性。此外,在高静水压力下,所有稳定的BaZrO3多晶都保持绝缘性质。这项研究为BaZrO3中复杂的压力诱导相变提供了见解,并为未来的实验研究和潜在的应用提供了指导。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Physics of the Solid State
Physics of the Solid State 物理-物理:凝聚态物理
CiteScore
1.70
自引率
0.00%
发文量
60
审稿时长
2-4 weeks
期刊介绍: Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信