掺杂对Zn2Ru1−xAxMn (A = Ti, Mn, Co, Zr，和Rh) Heusler合金居里温度增强的从头计算研究

IF 3.6 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-01-13 DOI:10.1063/5.0238199

M. Karunakaran, Rudra Banerjee

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引用次数: 0

摘要

本研究使用第一性原理计算检验了非化学计量Zn2Ru1−xAxMn Heusler合金（含，A = Ti, Mn, Co， Zr和Rh）的结构稳定性、电子和磁性能。我们发现L21相在有序构型和无序构型中都比XA相更稳定。晶格参数随非化学计量的变化归因于掺杂剂的原子半径。我们的研究结果表明，Zn2Ru1−xAxMn合金表现出铁磁性金属行为，主要由Mn-Mn， Ru-Mn和A-Mn交换相互作用驱动。进一步分析这些相互作用，利用平均场近似计算居里温度。Zn2RuMn的居里温度约为300 K， Co掺杂后居里温度提高到428 K。我们的研究结果表明，掺杂提供了一种控制居里温度的方法，为室温磁热材料和形状记忆合金的应用提供了巨大的潜力。这种可调性增强了这些合金的功能多功能性，使它们成为未来技术应用的有希望的候选者。

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Doping-induced enhancement of Curie temperature in Zn2Ru1−xAxMn (A = Ti, Mn, Co, Zr, and Rh) Heusler alloys: An ab initio investigation

This study examines the structural stability, electronic, and magnetic properties of off-stoichiometric Zn2Ru1−xAxMn Heusler alloys (with, A = Ti, Mn, Co, Zr, and Rh) using first-principles calculations. We find that the L21 phase is more stable than the XA phase across both ordered and disordered configurations. The variations in lattice parameters with off-stoichiometry are attributed to the atomic radii of the dopants. Our results indicate that Zn2Ru1−xAxMn alloys exhibit ferromagnetic metallic behavior, driven primarily by Mn-Mn, Ru-Mn, and A-Mn exchange interactions. These interactions are further analyzed to calculate the Curie temperature using the mean-field approximation. The Curie temperature for Zn2RuMn is found to be approximately 300 K, which increases to 428 K upon Co doping. Our findings suggest that doping provides a means to control the Curie temperature, offering substantial potential for applications in room-temperature magnetocaloric materials and shape memory alloys. This tunability enhances the functional versatility of these alloys, making them promising candidates for future technological applications.

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来源期刊

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.