The Role of B-Site Distribution in Ca2FeReO6

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

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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 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.

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Ca2FeReO6 中 B 盐分布的作用

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。

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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.