Ca2FeReO6 中 B 盐分布的作用

IF 3.3 3区化学 Q2 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry C Pub Date : 2024-11-21 DOI:10.1021/acs.jpcc.4c04015

Guoqing Liu, Jiajun Mo, Zeyi Lu, Qinghang Zhang, Puyue Xia, Min Liu

{"title":"Ca2FeReO6 中 B 盐分布的作用","authors":"Guoqing Liu, Jiajun Mo, Zeyi Lu, Qinghang Zhang, Puyue Xia, Min Liu","doi":"10.1021/acs.jpcc.4c04015","DOIUrl":null,"url":null,"abstract":"This study systematically investigates the spin glass behavior of the double perovskite Ca2FeReO6. Building on previous research, we developed a formula to quantify the distribution of ions at the B-site, incorporating next-nearest-neighbor interactions. Using molecular field theory and Monte Carlo simulations, we examined the influence of different arrangements of B-site ions on frustration effects. The B-site is divided into a-site and b-site, with the number of nearest neighbors from Fea to Feb (and vice versa) defined as Zx (Zy). The strongest frustration occurs when Zx (or Zy) ≈ 2 and Zy (or Zx) ≈ 5, resulting in a radial pattern under comparable conditions. Significant frustration effects are also observed when Zx (or Zy) ≈ 3 and Zy (or Zx) ≈ 4. These effects are reflected in the variations in ground-state magnetization and the thermal energy step in relation to Zx and Zy. The model proposed in this study is applicable to most B-site disordered perovskite systems as well as other chemically disordered frustrated systems.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"23 1","pages":""},"PeriodicalIF":3.3000,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Role of B-Site Distribution in Ca2FeReO6\",\"authors\":\"Guoqing Liu, Jiajun Mo, Zeyi Lu, Qinghang Zhang, Puyue Xia, Min Liu\",\"doi\":\"10.1021/acs.jpcc.4c04015\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This study systematically investigates the spin glass behavior of the double perovskite Ca2FeReO6. Building on previous research, we developed a formula to quantify the distribution of ions at the B-site, incorporating next-nearest-neighbor interactions. Using molecular field theory and Monte Carlo simulations, we examined the influence of different arrangements of B-site ions on frustration effects. The B-site is divided into a-site and b-site, with the number of nearest neighbors from Fea to Feb (and vice versa) defined as Zx (Zy). The strongest frustration occurs when Zx (or Zy) ≈ 2 and Zy (or Zx) ≈ 5, resulting in a radial pattern under comparable conditions. Significant frustration effects are also observed when Zx (or Zy) ≈ 3 and Zy (or Zx) ≈ 4. These effects are reflected in the variations in ground-state magnetization and the thermal energy step in relation to Zx and Zy. The model proposed in this study is applicable to most B-site disordered perovskite systems as well as other chemically disordered frustrated systems.\",\"PeriodicalId\":61,\"journal\":{\"name\":\"The Journal of Physical Chemistry C\",\"volume\":\"23 1\",\"pages\":\"\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2024-11-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry C\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpcc.4c04015\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry C","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpcc.4c04015","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

本研究系统地探讨了双包晶 Ca2FeReO6 的自旋玻璃行为。在以往研究的基础上，我们开发了一种公式来量化 B 位离子的分布，并将近邻相互作用纳入其中。利用分子场理论和蒙特卡罗模拟，我们研究了 B 位离子的不同排列对挫折效应的影响。B 位分为 a 位和 b 位，从 Fea 到 Feb（反之亦然）的最近邻数定义为 Zx (Zy)。当 Zx（或 Zy）≈2 和 Zy（或 Zx）≈5 时，会产生最强的挫折感，从而在类似条件下形成放射状图案。当 Zx（或 Zy）≈3 和 Zy（或 Zx）≈4 时，也会出现明显的挫折效应。这些效应反映在与 Zx 和 Zy 有关的基态磁化和热能阶跃的变化中。本研究提出的模型适用于大多数 B 位无序包晶体系以及其他化学无序受挫体系。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The Role of B-Site Distribution in Ca2FeReO6

查看原文本刊更多论文

The Role of B-Site Distribution in Ca2FeReO6

This study systematically investigates the spin glass behavior of the double perovskite Ca₂FeReO₆. Building on previous research, we developed a formula to quantify the distribution of ions at the B-site, incorporating next-nearest-neighbor interactions. Using molecular field theory and Monte Carlo simulations, we examined the influence of different arrangements of B-site ions on frustration effects. The B-site is divided into a-site and b-site, with the number of nearest neighbors from Fe^a to Fe^b (and vice versa) defined as Z_x (Z_y). The strongest frustration occurs when Z_x (or Z_y) ≈ 2 and Z_y (or Z_x) ≈ 5, resulting in a radial pattern under comparable conditions. Significant frustration effects are also observed when Z_x (or Z_y) ≈ 3 and Z_y (or Z_x) ≈ 4. These effects are reflected in the variations in ground-state magnetization and the thermal energy step in relation to Z_x and Z_y. The model proposed in this study is applicable to most B-site disordered perovskite systems as well as other chemically disordered frustrated systems.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

The Journal of Physical Chemistry C 化学-材料科学：综合

CiteScore

6.50

自引率

8.10%

发文量

2047

审稿时长

1.8 months

期刊介绍： The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.