新型稀土基全 Heusler 合金 Pr2CoZ(Z = Al、Ga、In)的结构、电子和磁性能的理论计算

IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER
S. Rouag, D. Amari
{"title":"新型稀土基全 Heusler 合金 Pr2CoZ(Z = Al、Ga、In)的结构、电子和磁性能的理论计算","authors":"S. Rouag,&nbsp;D. Amari","doi":"10.1134/S1063783424600699","DOIUrl":null,"url":null,"abstract":"<p>The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr<sub>2</sub>CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg<sub>2</sub>CuTi-type structure is energetically more stable than the Cu<sub>2</sub>MnAl-type structure for Pr<sub>2</sub>CoX (X = Al, Ga, In). The electronic band structure of Pr<sub>2</sub>CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 6","pages":"176 - 183"},"PeriodicalIF":0.9000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)\",\"authors\":\"S. Rouag,&nbsp;D. Amari\",\"doi\":\"10.1134/S1063783424600699\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr<sub>2</sub>CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg<sub>2</sub>CuTi-type structure is energetically more stable than the Cu<sub>2</sub>MnAl-type structure for Pr<sub>2</sub>CoX (X = Al, Ga, In). The electronic band structure of Pr<sub>2</sub>CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.</p>\",\"PeriodicalId\":731,\"journal\":{\"name\":\"Physics of the Solid State\",\"volume\":\"66 6\",\"pages\":\"176 - 183\"},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2024-08-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physics of the Solid State\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S1063783424600699\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics of the Solid State","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1134/S1063783424600699","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0

摘要

摘要 利用广义梯度近似(GGA)中的密度泛函理论(DFT),采用全势线性化增强平面波(FP-LAPW)方法研究了基于稀土元素的 Pr2CoX(X = Al、Ga、In)全 Heusler 化合物的结构、电子和磁性特征。结果表明,在平衡体积下,Pr2CoX(X = Al、Ga、In)的 Hg2CuTi- 型结构比 Cu2MnAl 型结构能量更稳定。Pr2CoX(X = Al、Ga、In)的电子能带结构显示了少数自旋的间接能带隙,表明了半金属行为。磁性计算证实了这些化合物的半金属性质,其总磁矩为 3.99 μB。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr2CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg2CuTi-type structure is energetically more stable than the Cu2MnAl-type structure for Pr2CoX (X = Al, Ga, In). The electronic band structure of Pr2CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.

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
Physics of the Solid State
Physics of the Solid State 物理-物理:凝聚态物理
CiteScore
1.70
自引率
0.00%
发文量
60
审稿时长
2-4 weeks
期刊介绍: Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.
×
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