华东师范大学学报（自然科学版） >

2023 , Vol. 2023 >Issue 4: 65 - 73

DOI: https://doi.org/10.3969/j.issn.1000-5641.2023.04.007

物理学与电子学

应力导致的Fe2CrGe从反铁磁基态到铁磁半金属相变的计算研究

  • 郭锦 ,
  • 胡啸 ,
  • 谢文辉
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  • 1. 华东师范大学 物理与电子科学学院, 上海　200241
    2. 代尔夫特理工大学 微电子系, 代尔夫特　2628 CD, 荷兰

收稿日期: 2021-11-17

  网络出版日期: 2023-07-25

基金资助

国家自然科学基金 (51572086)

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Computational study on strain-induced transition of Fe2CrGe from an antiferromagnetic ground state to a ferromagnetic half-metal state

  • Jin GUO ,
  • Xiao HU ,
  • Wenhui XIE
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  • 1. School of Physics and Electronic Science, East China Normal University, Shanghai　200241, China
    2. Department of Microelectronics, Delft University of Technology, Delft　2628 CD, Netherlands

Received date: 2021-11-17

  Online published: 2023-07-25

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摘要

运用第一性原理计算研究了惠斯勒(Heusler)合金Fe2CrGe的电子结构和磁性质, 发现其基态是Fe离子处于低自旋态 $(S=0),$ 而Cr离子处于高自旋态 $(S=1)$ 的反铁磁金属相, 反铁磁态能量比铁磁态能量约低0.103 eV. 此外还发现, 如果施加 +1.7%和 –1.7%的应变, Fe2CrGe会从反铁磁有序变成铁磁有序, 并出现半金属特性; 当应变达到±5%时, 出现了大约0.2 eV的半金属能隙. 通过平均场理论估算了Fe2CrGe的居里(Curie)温度, 发现其对应的居里温度为393 K, 远高于室温. 这表明Fe2CrGe是有潜力的自旋电子材料.

关键词： Fe2CrGe; 第一性原理计算; 电子结构; 磁性质

本文引用格式

郭锦 , 胡啸 , 谢文辉 . 应力导致的Fe2CrGe从反铁磁基态到铁磁半金属相变的计算研究[J]. 华东师范大学学报（自然科学版）, 2023 , 2023(4) : 65 -73 . DOI: 10.3969/j.issn.1000-5641.2023.04.007

Abstract

In this study, the electronic structure and magnetism of the Heusler alloy Fe2CrGe are investigated using first-principle calculations. Results show that the ground state of Fe2CrGe is antiferromagnetic metal in which Fe ion and Cr ion are in low- and high-spin states of $ S=0 $ and $ S=1 $ , respectively. The energy of the antiferromagnetic state is approximately 0.103 eV less than that of the ferromagnetic state. In addition, when a tetragonal strain is applied to Fe2CrGe, a transition from antiferromagnetic to ferromagnetic material occurs at +1.7% and –1.7% strains, and Fe2CrGe becomes a ferromagnetic half-metal. A half-metal energy gap of approximately 0.2 eV occurs when the strain reaches ±5%. The Curie temperature of Fe2CrGe is estimated to be 393 K, which is much higher than room temperature, indicating that Fe2CrGe may be a potential candidate for spintronic applications.

Key words： Fe2CrGe; first-principle calculation; electronic structure; magnetic properties

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