Magnetic phase transitions in (1−x)BiFeO3–xPbFe1/2Sb1/2O3 solid solutions studied by the Monte Carlo method

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
A.V. Motseyko , A.V. Pushkarev , N.M. Olekhnovich , Y.V. Radyush , N.V. Ter-Oganessian
{"title":"Magnetic phase transitions in (1−x)BiFeO3–xPbFe1/2Sb1/2O3 solid solutions studied by the Monte Carlo method","authors":"A.V. Motseyko ,&nbsp;A.V. Pushkarev ,&nbsp;N.M. Olekhnovich ,&nbsp;Y.V. Radyush ,&nbsp;N.V. Ter-Oganessian","doi":"10.1016/j.commatsci.2025.113860","DOIUrl":null,"url":null,"abstract":"<div><div>Bismuth ferrite (BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, BFO) and its solid solutions are promising multiferroic materials with both magnetic and ferroelectric orderings. One such solid solution is <span><math><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></math></span>BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> – <span><math><mi>x</mi></math></span>PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<sub>3</sub> (PFS) is also considered multiferroic, exhibiting a high peak in the dielectric constant at 190 K and electric polarization loops below this temperature. However, the magnetic properties and the ground state of PFS remain subjects of debate. The magnetic behaviour is arguably further complicated by its strong tendency to form cation-ordered structures. In this study, we investigate the magnetism in the <span><math><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></math></span>BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> – <span><math><mi>x</mi></math></span>PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> solid solutions using the Monte Carlo method. The evolution of the magnetic phase transition temperature and of the type of magnetic ordering with varying PFS concentration is examined. We consider different scenarios of Fe<span><math><mo>−</mo></math></span>Sb atomic ordering: disordered, clustered, or with varying degrees of ordering, and build phase diagrams providing insights into the magnetism of these solid solutions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113860"},"PeriodicalIF":3.1000,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025625002034","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

Bismuth ferrite (BiFeO3, BFO) and its solid solutions are promising multiferroic materials with both magnetic and ferroelectric orderings. One such solid solution is (1x)BiFeO3xPbFe1/2Sb1/2O3. PbFe1/2Sb1/2O3 (PFS) is also considered multiferroic, exhibiting a high peak in the dielectric constant at 190 K and electric polarization loops below this temperature. However, the magnetic properties and the ground state of PFS remain subjects of debate. The magnetic behaviour is arguably further complicated by its strong tendency to form cation-ordered structures. In this study, we investigate the magnetism in the (1x)BiFeO3xPbFe1/2Sb1/2O3 solid solutions using the Monte Carlo method. The evolution of the magnetic phase transition temperature and of the type of magnetic ordering with varying PFS concentration is examined. We consider different scenarios of FeSb atomic ordering: disordered, clustered, or with varying degrees of ordering, and build phase diagrams providing insights into the magnetism of these solid solutions.

Abstract Image

蒙特卡罗方法研究了(1−x) BiFeO3-xPbFe1/2Sb1/2O3固溶体中的磁相变
铋铁氧体(BiFeO3, BFO)及其固溶体是一种很有前途的具有磁性和铁电有序的多铁性材料。其中一种固溶体是(1−x)BiFeO3 - xPbFe1/2Sb1/2O3。PbFe1/2Sb1/2O3 (PFS)也被认为是多铁性的,在190 K时介电常数有一个高峰,在此温度以下有电极化环。然而,PFS的磁性和基态仍然是争论的主题。磁性行为可能因其形成阳离子有序结构的强烈倾向而进一步复杂化。在这项研究中,我们使用蒙特卡罗方法研究了(1−x)BiFeO3 - xPbFe1/2Sb1/2O3固溶体的磁性。研究了磁相变温度和磁有序类型随PFS浓度变化的变化规律。我们考虑了Fe - Sb原子有序的不同情况:无序、聚集或不同程度的有序,并建立了相图,提供了对这些固溶体磁性的见解。
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
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
×
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