First-Principles Investigation into the Antiferromagnetic Characteristics and Electronic Structures of the Novel Two-Dimensional CrAl\(_2\)S\(_3\)Cl\(_3\)

IF 1.6 4区 物理与天体物理 Q3 PHYSICS, APPLIED
Jiang Yandi, Yang Juntao, Xu Changju, Zhang Xuli, Wang Xinlong, Nan Nan, Wang Shaohong, Wu Chengrui
{"title":"First-Principles Investigation into the Antiferromagnetic Characteristics and Electronic Structures of the Novel Two-Dimensional CrAl\\(_2\\)S\\(_3\\)Cl\\(_3\\)","authors":"Jiang Yandi,&nbsp;Yang Juntao,&nbsp;Xu Changju,&nbsp;Zhang Xuli,&nbsp;Wang Xinlong,&nbsp;Nan Nan,&nbsp;Wang Shaohong,&nbsp;Wu Chengrui","doi":"10.1007/s10948-025-06945-4","DOIUrl":null,"url":null,"abstract":"<div><p>Two-dimensional materials with intrinsic magnetic properties are expected to be crucial for future spintronic devices and magnetic memory devices, which are easy to exfoliate and maintain magnetic properties for extended periods, spanning from several layers down to single-molecule layers. In this work, the electronic structures and magnetic properties of two-dimensional CrAl<span>\\(_2\\)</span>S<span>\\(_3\\)</span>Cl<span>\\(_3\\)</span> were studied by first-principles calculations using the density functional theory within the generalized gradient approximation with non-collinear magnetic structure calculations. Calculated results indicate that CrAl<span>\\(_2\\)</span>S<span>\\(_3\\)</span>Cl<span>\\(_3\\)</span> exhibits Néel antiferromagnetic behavior, with an indirect bandgap of 1.21 eV, demonstrating an excellent structural stability. The Néel antiferromagnetic behavior originates from direct exchange interactions generated by the <i>d</i> electrons of Cr. The phase transition temperature of CrAl<span>\\(_2\\)</span>S<span>\\(_3\\)</span>Cl<span>\\(_3\\)</span> is around 58.5 K estimated by Monte Carlo simulations within Heisenberg model. Our investigation demonstrates that two-dimensional CrAl<span>\\(_2\\)</span>S<span>\\(_3\\)</span>Cl<span>\\(_3\\)</span> may be a promising candidate in the field of optoelectronics and provides theoretical guidance for exploring two-dimensional semiconductors.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 2","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Superconductivity and Novel Magnetism","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1007/s10948-025-06945-4","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
引用次数: 0

Abstract

Two-dimensional materials with intrinsic magnetic properties are expected to be crucial for future spintronic devices and magnetic memory devices, which are easy to exfoliate and maintain magnetic properties for extended periods, spanning from several layers down to single-molecule layers. In this work, the electronic structures and magnetic properties of two-dimensional CrAl\(_2\)S\(_3\)Cl\(_3\) were studied by first-principles calculations using the density functional theory within the generalized gradient approximation with non-collinear magnetic structure calculations. Calculated results indicate that CrAl\(_2\)S\(_3\)Cl\(_3\) exhibits Néel antiferromagnetic behavior, with an indirect bandgap of 1.21 eV, demonstrating an excellent structural stability. The Néel antiferromagnetic behavior originates from direct exchange interactions generated by the d electrons of Cr. The phase transition temperature of CrAl\(_2\)S\(_3\)Cl\(_3\) is around 58.5 K estimated by Monte Carlo simulations within Heisenberg model. Our investigation demonstrates that two-dimensional CrAl\(_2\)S\(_3\)Cl\(_3\) may be a promising candidate in the field of optoelectronics and provides theoretical guidance for exploring two-dimensional semiconductors.

求助全文
约1分钟内获得全文 求助全文
来源期刊
Journal of Superconductivity and Novel Magnetism
Journal of Superconductivity and Novel Magnetism 物理-物理:凝聚态物理
CiteScore
3.70
自引率
11.10%
发文量
342
审稿时长
3.5 months
期刊介绍: The Journal of Superconductivity and Novel Magnetism serves as the international forum for the most current research and ideas in these fields. This highly acclaimed journal publishes peer-reviewed original papers, conference proceedings and invited review articles that examine all aspects of the science and technology of superconductivity, including new materials, new mechanisms, basic and technological properties, new phenomena, and small- and large-scale applications. Novel magnetism, which is expanding rapidly, is also featured in the journal. The journal focuses on such areas as spintronics, magnetic semiconductors, properties of magnetic multilayers, magnetoresistive materials and structures, magnetic oxides, etc. Novel superconducting and magnetic materials are complex compounds, and the journal publishes articles related to all aspects their study, such as sample preparation, spectroscopy and transport properties as well as various applications.
×
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