GGA+U 研究应变对 Heusler 合金 Pd2FeCu 的磁性、弹性特性和电子结构的影响

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2024-10-16 DOI:10.1016/j.ssc.2024.115727

Chengwei Lu, S.W. Fan

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引用次数: 0

摘要

采用 GGA + U 方法计算了应变对 Pd2FeCu 的电子结构、弹性性能、磁性能和居里温度的影响。评估了应变对 Pd2FeCu 磁性的影响。研究了不同应变下无自旋轨道耦合（SOC）效应和有自旋轨道耦合（SOC）效应的磁性。结果表明，Pd2FeCu 是一种具有良好延展性和机械稳定性的铁磁性金属。SOC 效应对 Pd2FeCu 原子磁矩的影响可以忽略不计。当施加压缩和拉伸应变时，铁磁性金属特性仍然保持，且 Pd2FeCu 的居里温度高于室温。Pd2FeCu 的铁磁性对应变的变化非常稳定。Ruderman-Kittel-Kasuya-Yoshida（RKKY）型铁磁相互作用在决定铁磁性方面发挥了关键作用。我们期待这项工作能促进实验研究。

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GGA+U study the effects of strains on magnetism, elastic properties and electronic structures of Heusler alloy Pd2FeCu

The effect of strains on electronic structures, elastic properties, magnetic properties and Curie temperature of Pd₂FeCu are calculated by GGA + U method. The impact of strains on the magnetism of Pd₂FeCu is evaluated. The magnetism without and with spin-orbit coupling (SOC) effect under diverse strain are examined. The results show that Pd₂FeCu is a ferromagnetic metal with good ductility and mechanical stability. The SOC effect has a negligible impact on the atomic magnetic moment of Pd₂FeCu. When the compressive and tensile strains are imposed, the ferromagnetic metal properties still keep, and the Curie temperature of Pd₂FeCu is higher than room temperature. The ferromagnetism for Pd₂FeCu is very robust with respect to the variation of the strain. And the Ruderman-Kittel-Kasuya-Yoshida (RKKY) type ferromagnetic interaction play a crucial role to determine the ferromagnetism. We expect this work could stimulate experimental study.

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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.