Half-metallic ferromagnetic Weyl fermions related to dynamic correlations in the zinc-blende compound Vas

doi:10.1088/1674-1056/ad5f86

中国物理B ›› 2024, Vol. 33 ›› Issue (9): 97103-097103.doi: 10.1088/1674-1056/ad5f86

Half-metallic ferromagnetic Weyl fermions related to dynamic correlations in the zinc-blende compound Vas

Xianyong Ding(丁献勇)^1,2, Haoran Wei(魏皓然)^1,2, Ruixiang Zhu(朱瑞翔)^1,2, Xiaoliang Xiao(肖晓亮)^1,2, Xiaozhi Wu(吴小志)^1,2, and Rui Wang(王锐)^1,2,†

1 Institute for Structure and Function & Department of Physics & Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University, Chongqing 400044, China;
2 Center of Quantum Materials and Devices, Chongqing University, Chongqing 400044, China

收稿日期:2024-05-15 修回日期:2024-07-03 接受日期:2024-07-05 出版日期:2024-08-15 发布日期:2024-08-15
通讯作者: Rui Wang E-mail:rcwang@cqu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12204074, 12222402, 92365101,and 12347101) and the Natural Science Foundation of Chongging (Grant No. CSTB2023NSCQ-JQX0024).

Half-metallic ferromagnetic Weyl fermions related to dynamic correlations in the zinc-blende compound Vas

Xianyong Ding(丁献勇)^1,2, Haoran Wei(魏皓然)^1,2, Ruixiang Zhu(朱瑞翔)^1,2, Xiaoliang Xiao(肖晓亮)^1,2, Xiaozhi Wu(吴小志)^1,2, and Rui Wang(王锐)^1,2,†

1 Institute for Structure and Function & Department of Physics & Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University, Chongqing 400044, China;
2 Center of Quantum Materials and Devices, Chongqing University, Chongqing 400044, China

Received:2024-05-15 Revised:2024-07-03 Accepted:2024-07-05 Online:2024-08-15 Published:2024-08-15
Contact: Rui Wang E-mail:rcwang@cqu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12204074, 12222402, 92365101,and 12347101) and the Natural Science Foundation of Chongging (Grant No. CSTB2023NSCQ-JQX0024).

1. 2024-097103-SI.pdf(8309KB)

摘要/Abstract

摘要： The realization of 100% polarized topological Weyl fermions in half-metallic ferromagnets is of particular importance for fundamental research and spintronic applications. Here, we theoretically investigate the electronic and topological properties of the zinc-blende compound VAs, which was deemed as a half-metallic ferromagnet related to dynamic correlations. Based on the combination of density functional theory and dynamical mean field theory, we uncover that the half-metallic ferromagnet VAs exhibits attractive Weyl semimetallic behaviors which are very close to the Fermi level in the ${\rm DFT} + U$ regime with effect $U$ values ranging from 1.5 eV to 2.5 eV. Meanwhile, we also investigate the magnetization-dependent topological properties; the results show that the change of magnetization directions only slightly affects the positions of Weyl points, which is attributed to the weak spin-orbital coupling effects. The topological surface states of VAs projected on semi-infinite (001) and (111) surfaces are investigated. The Fermi arcs of all Weyl points are clearly visible on the projected Fermi surfaces. Our findings suggest that VAs is a fully spin-polarized Weyl semimetal with many-body correlated effects in the effective $U$ values range from 1.5 eV to 2.5 eV.

关键词: density functional theory, Weyl semimetal, dynamical mean field theory, half metallic ferromagnet

Abstract: The realization of 100% polarized topological Weyl fermions in half-metallic ferromagnets is of particular importance for fundamental research and spintronic applications. Here, we theoretically investigate the electronic and topological properties of the zinc-blende compound VAs, which was deemed as a half-metallic ferromagnet related to dynamic correlations. Based on the combination of density functional theory and dynamical mean field theory, we uncover that the half-metallic ferromagnet VAs exhibits attractive Weyl semimetallic behaviors which are very close to the Fermi level in the ${\rm DFT} + U$ regime with effect $U$ values ranging from 1.5 eV to 2.5 eV. Meanwhile, we also investigate the magnetization-dependent topological properties; the results show that the change of magnetization directions only slightly affects the positions of Weyl points, which is attributed to the weak spin-orbital coupling effects. The topological surface states of VAs projected on semi-infinite (001) and (111) surfaces are investigated. The Fermi arcs of all Weyl points are clearly visible on the projected Fermi surfaces. Our findings suggest that VAs is a fully spin-polarized Weyl semimetal with many-body correlated effects in the effective $U$ values range from 1.5 eV to 2.5 eV.

Key words: density functional theory, Weyl semimetal, dynamical mean field theory, half metallic ferromagnet

中图分类号: (Metals, semimetals, and alloys)

71.55.Ak

71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 75.50.Gg (Ferrimagnetics)

Xianyong Ding(丁献勇), Haoran Wei(魏皓然), Ruixiang Zhu(朱瑞翔), Xiaoliang Xiao(肖晓亮), Xiaozhi Wu(吴小志), and Rui Wang(王锐). Half-metallic ferromagnetic Weyl fermions related to dynamic correlations in the zinc-blende compound Vas[J]. 中国物理B, 2024, 33(9): 97103-097103.

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Half-metallic ferromagnetic Weyl fermions related to dynamic correlations in the zinc-blende compound Vas

Half-metallic ferromagnetic Weyl fermions related to dynamic correlations in the zinc-blende compound Vas

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