DFT Investigation of Strain-Controlled Magnetic Anisotropy in Electride [LaCl]2+·2e– Monolayers: Implications for Spintronic Applications

IF 5.5 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Applied Nano Materials Pub Date : 2025-03-21 DOI:10.1021/acsanm.5c0107410.1021/acsanm.5c01074

Yizhi Shao, Jiawen Zhang, Changgeng Li, Heyi Zhang, Jiajie Xu, Tianfeng Li*, Yihang Bai* and Bing Wang*,

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Abstract

The control of magnetic anisotropy in spintronic devices holds significant promise for various applications but remains challenging. This study uses first-principles calculations to design an effective method (strain engineering) to control the easy magnetization axis (EMA) in monolayer (ML) LaCl. The results show that the magnetic behavior of ML LaCl evolves from 2D XY to Ising ferromagnetism, with a concomitant shift in EMA orientation from in-plane to out-of-plane configurations. The EMA change is mainly caused by the decreased contribution of p_x and p_y orbitals in the negative part of the MAE and dx₂–y₂ and d_xy in the positive part of MAE. The calculated T_C of ML LaCl is 196 K, and applying tensile strain causes its T_C to increase. Our work successfully manipulates the MAE of ML LaCl, providing an opportunity for exploring intrinsic ferromagnetic materials in spintronic applications.

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电化物[LaCl]2+·2e -单分子层应变控制磁各向异性的DFT研究：自旋电子应用的意义

自旋电子器件磁各向异性的控制在各种应用中具有重要的前景，但仍然具有挑战性。本研究利用第一性原理计算设计了一种有效的方法（应变工程）来控制单层（ML） LaCl的易磁化轴（EMA）。结果表明，ML - LaCl的磁性行为由二维XY型向伊辛型发展，同时EMA取向由面内型向面外型转变。EMA的变化主要是由于MAE负部分的px和py轨道的贡献减少以及MAE正部分的dx2-y2和dxy轨道的贡献减少所致。ML - LaCl的计算温度为196 K，施加拉伸应变使其温度升高。我们的工作成功地操纵了ML - LaCl的MAE，为探索自旋电子应用中的本征铁磁材料提供了机会。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Applied Nano Materials Multiple-

CiteScore

8.30

自引率

3.40%

发文量

1601

期刊介绍： ACS Applied Nano Materials is an interdisciplinary journal publishing original research covering all aspects of engineering, chemistry, physics and biology relevant to applications of nanomaterials. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important applications of nanomaterials.