（Sc,Nb）Fe2化合物磁性能的理论研究

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-07-19 DOI:10.1016/j.ssc.2025.116074

D. Benea , S. El Bidaoui , L.V.B. Diop , O. Isnard

{"title":"（Sc,Nb）Fe2化合物磁性能的理论研究","authors":"D. Benea , S. El Bidaoui , L.V.B. Diop , O. Isnard","doi":"10.1016/j.ssc.2025.116074","DOIUrl":null,"url":null,"abstract":"<div><div>The theoretical investigations on the electronic and magnetic properties of the Sc1-xNbxFe2 (x = 0–0.6) Laves type intermetallic compounds with the C14 MgZn2-type structure are presented. The magnetic properties are determined by Fe 6h atoms forming two Kagomé hexagonal sublattices, separated by Fe 2a sites and Nb/Sc atoms in the interstices. ScFe2 is a ferromagnet, but Nb for Sc substitution reduces interatomic distances and promotes antiferromagnetic interaction between Fe spins. The present theoretical study may provide an insight into the influence of the chemical composition and interatomic spacing on the magnetic properties (magnetic moments, exchange-coupling parameters, and Curie temperatures) of the Sc1-xNbxFe2 series of compounds. The spin-polarized fully relativistic Korringa-Kohn-Rostoker (SPR-KKR) band structure method has been employed, using the coherent potential approximation (CPA) to deal with substitutional disorder. The available experimental data are used to give a more comprehensive description of the electronic and magnetic properties.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116074"},"PeriodicalIF":2.4000,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigations on the magnetic properties of the (Sc,Nb)Fe2 compounds\",\"authors\":\"D. Benea , S. El Bidaoui , L.V.B. Diop , O. Isnard\",\"doi\":\"10.1016/j.ssc.2025.116074\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The theoretical investigations on the electronic and magnetic properties of the Sc1-xNbxFe2 (x = 0–0.6) Laves type intermetallic compounds with the C14 MgZn2-type structure are presented. The magnetic properties are determined by Fe 6h atoms forming two Kagomé hexagonal sublattices, separated by Fe 2a sites and Nb/Sc atoms in the interstices. ScFe2 is a ferromagnet, but Nb for Sc substitution reduces interatomic distances and promotes antiferromagnetic interaction between Fe spins. The present theoretical study may provide an insight into the influence of the chemical composition and interatomic spacing on the magnetic properties (magnetic moments, exchange-coupling parameters, and Curie temperatures) of the Sc1-xNbxFe2 series of compounds. The spin-polarized fully relativistic Korringa-Kohn-Rostoker (SPR-KKR) band structure method has been employed, using the coherent potential approximation (CPA) to deal with substitutional disorder. The available experimental data are used to give a more comprehensive description of the electronic and magnetic properties.</div></div>\",\"PeriodicalId\":430,\"journal\":{\"name\":\"Solid State Communications\",\"volume\":\"404 \",\"pages\":\"Article 116074\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2025-07-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solid State Communications\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0038109825002492\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109825002492","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}

引用次数: 0

摘要

本文对具有C14 mgzn2型结构的Sc1-xNbxFe2 (x = 0-0.6) Laves型金属间化合物的电子性能和磁性能进行了理论研究。铁6h原子形成两个kagom六方亚晶格，由铁2a位和Nb/Sc原子在间隙中隔开。ScFe2是一种铁磁体，但Sc取代的Nb减少了原子间距离，促进了Fe自旋之间的反铁磁相互作用。本文的理论研究有助于揭示Sc1-xNbxFe2系列化合物的化学组成和原子间间距对其磁性能（磁矩、交换偶联参数和居里温度）的影响。采用自旋极化的全相对论Korringa-Kohn-Rostoker （SPR-KKR）能带结构方法，利用相干势近似（CPA）处理取代无序。利用现有的实验数据，对该材料的电子和磁性能进行了较为全面的描述。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Theoretical investigations on the magnetic properties of the (Sc,Nb)Fe2 compounds

The theoretical investigations on the electronic and magnetic properties of the Sc_1-xNb_xFe₂ (x = 0–0.6) Laves type intermetallic compounds with the C14 MgZn₂-type structure are presented. The magnetic properties are determined by Fe 6h atoms forming two Kagomé hexagonal sublattices, separated by Fe 2a sites and Nb/Sc atoms in the interstices. ScFe₂ is a ferromagnet, but Nb for Sc substitution reduces interatomic distances and promotes antiferromagnetic interaction between Fe spins. The present theoretical study may provide an insight into the influence of the chemical composition and interatomic spacing on the magnetic properties (magnetic moments, exchange-coupling parameters, and Curie temperatures) of the Sc_1-xNb_xFe₂ series of compounds. The spin-polarized fully relativistic Korringa-Kohn-Rostoker (SPR-KKR) band structure method has been employed, using the coherent potential approximation (CPA) to deal with substitutional disorder. The available experimental data are used to give a more comprehensive description of the electronic and magnetic properties.

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

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.