Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

doi:10.1088/1674-1056/acb200

中国物理B ›› 2023, Vol. 32 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/acb200

Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

Wenyu Xiang(相文雨)¹, Yaping Wang(王亚萍)², Weixiao Ji(纪维霄)¹, Wenjie Hou(侯文杰)³, Shengshi Li(李胜世)^1,†, and Peiji Wang(王培吉)¹

1 Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China;
2 State Key Laboratory of Crystal Materials and Institute of Crystal Materials, Shandong University, Jinan 250100, China;
3 School of Computer Science and Technology, Northwestern Polytechnical University, Xi'an 710129, China

收稿日期:2022-09-19 修回日期:2022-12-23 接受日期:2023-01-11 出版日期:2023-02-14 发布日期:2023-03-03
通讯作者: Shengshi Li E-mail:sdy_liss@ujn.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12004137, 62071200, and 12104236), and Shandong Provincial Natural Science Foundation of China (Grant Nos. ZR2020QA052, ZR2020ZD28, ZR2021MA040, and ZR2021MA060).

Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

Wenyu Xiang(相文雨)¹, Yaping Wang(王亚萍)², Weixiao Ji(纪维霄)¹, Wenjie Hou(侯文杰)³, Shengshi Li(李胜世)^1,†, and Peiji Wang(王培吉)¹

1 Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China;
2 State Key Laboratory of Crystal Materials and Institute of Crystal Materials, Shandong University, Jinan 250100, China;
3 School of Computer Science and Technology, Northwestern Polytechnical University, Xi'an 710129, China

Received:2022-09-19 Revised:2022-12-23 Accepted:2023-01-11 Online:2023-02-14 Published:2023-03-03
Contact: Shengshi Li E-mail:sdy_liss@ujn.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12004137, 62071200, and 12104236), and Shandong Provincial Natural Science Foundation of China (Grant Nos. ZR2020QA052, ZR2020ZD28, ZR2021MA040, and ZR2021MA060).

摘要/Abstract

摘要： Searching for one-dimensional (1D) nanostructure with ferromagnetic (FM) half-metallicity is of significance for the development of miniature spintronic devices. Here, based on the first-principles calculations, we propose that the 1D CrN nanostructure is a FM half-metal, which can generate the fully spin-polarized current. The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable. The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity, in which the half-metallic gap (Δs) reaches up to 1.58 eV. The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms, and a sizable magnetocrystalline anisotropy energy (MAE) is obtained. Moreover, the transverse stretching of nanostructure can effectively modulate Δs and MAE, accompanied by the preservation of half-metallicity. A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube, and the intriguing magnetic and electronic properties of the nanostructure are retained. These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.

关键词: half-metal, ferromagnetism, one-dimensional nanostructure, first-principles calculations

Abstract: Searching for one-dimensional (1D) nanostructure with ferromagnetic (FM) half-metallicity is of significance for the development of miniature spintronic devices. Here, based on the first-principles calculations, we propose that the 1D CrN nanostructure is a FM half-metal, which can generate the fully spin-polarized current. The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable. The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity, in which the half-metallic gap (Δs) reaches up to 1.58 eV. The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms, and a sizable magnetocrystalline anisotropy energy (MAE) is obtained. Moreover, the transverse stretching of nanostructure can effectively modulate Δs and MAE, accompanied by the preservation of half-metallicity. A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube, and the intriguing magnetic and electronic properties of the nanostructure are retained. These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.

Key words: half-metal, ferromagnetism, one-dimensional nanostructure, first-principles calculations

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

73.22.-f (Electronic structure of nanoscale materials and related systems) 75.75.-c (Magnetic properties of nanostructures)

Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.

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Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

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