| 铁纳米带半金属性的第一性原理研究 |
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| 引用本文： | 王素芳,王呈岳,陈立勇,解忧,张建民.铁纳米带半金属性的第一性原理研究[J].稀有金属材料与工程,2021,50(11):3942-3948. |
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| 作者姓名： | 王素芳 王呈岳 陈立勇 解忧 张建民 |
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| 作者单位： | 西安科技大学 理学院，陕西 西安 710054,西安科技大学 理学院，陕西 西安 710054,西安科技大学 理学院，陕西 西安 710054,西安科技大学 理学院，陕西 西安 710054,陕西师范大学 物理学与信息技术学院，陕西 西安 710062 |
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| 基金项目： | National Natural Science Foundation of China (11447139, 11647051), Natural Science Basis Research Plan in Shaanxi Province of China (2015JQ1027), and Scientific Research Program Funded by Shaanxi Provincial Education Department (14JK1482) |
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| 摘 要： | 基于密度泛函理论(DFT)的投影缀加平面波(PAW)赝势第一性原理，探究了横截面为3×5、3×7、3×9、3×11、3×13和3×15原子层的铁纳米带的弛豫结构和电磁学性质。结果表明：所有6种尺寸的Fe纳米带的弛豫结构仍具有双重对称性，但3×5和3×7原子层的Fe纳米带的横截面形状从初始的矩形变为近椭圆形，而其他较宽尺寸的Fe纳米带的横截面形状都变为双椭圆形。并且，通过计算发现，3×7原子层的Fe纳米带是一种半金属材料，只有自旋向上或自旋向下的电子通过费米能级，因此可被应用于产生近100%自旋极化载流子的自旋电子学领域。
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| 关 键 词： | 铁纳米带 弛豫 电子结构 电磁学 密度泛函理论 |
| 收稿时间： | 2021/4/12 0:00:00 |
| 修稿时间： | 2021/4/19 0:00:00 |
First-Principles Study of Half-Metallicity of Fe Nanobelts |
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| Wang Sufang,Wang Chengyue,Chen Liyong,Xie You and Zhang Jianmin.First-Principles Study of Half-Metallicity of Fe Nanobelts[J].Rare Metal Materials and Engineering,2021,50(11):3942-3948. |
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| Authors: | Wang Sufang Wang Chengyue Chen Liyong Xie You and Zhang Jianmin |
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| Affiliation: | College of Science, Xi''an University of Science and Technology, Xi''an 710054, China,College of Science, Xi''an University of Science and Technology, Xi''an 710054, China,College of Science, Xi''an University of Science and Technology, Xi''an 710054, China,College of Science, Xi''an University of Science and Technology, Xi''an 710054, China,School of Physics and Information Technology, Shaanxi Normal University, Xi ''an 710062, China |
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| Abstract: | The relaxed structures and electromagnetism properties of Fe nanobelts with different cross-sections of 3×5, 3×7, 3×9, 3×11, 3×13, and 3×15 atom layers were investigated using the first-principles of projector-augmented wave (PAW) pseudo potential based on the density functional theory (DFT) framework. Results show that for all the Fe nanobelts, the relaxed structures retain the two-fold symmetry. However, the cross-section changes from rectangle shape in the beginning into a near-single-ellipse shape for the ones with atom layers of 3×5 and 3×7, and into a double-ellipse shape for other atom layers with broader cross-sections. In addition, it is found that the Fe nanobelt with 3×7 atom layer is a half-metal material: electrons with either majority spin or minority spin can pass through the Fermi level. Therefore, it can be used in the field of spintronics for producing nearly 100% spin-polarized currents. |
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| Keywords: | Fe nanobelt relaxation electronic structure electromagnetism density functional theory |
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