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鐵納米帶半金屬性的第一性原理研究
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作者單位:

1.西安科技大學(xué) 理學(xué)院，陜西 西安 710054;2.陜西師范大學(xué) 物理學(xué)與信息技術(shù)學(xué)院，陜西 西安 710062

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基金項(xiàng)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)


First-Principles Study of Half-Metallicity of Fe Nanobelts
Author:
Affiliation:

1.College of Science, Xi'an University of Science and Technology, Xi'an 710054, China;2.School of Physics and Information Technology, Shaanxi Normal University, Xi 'an 710062, China

Fund Project:

National Natural Science Foundation of China (11447139, 11647051); Natural Science Basis Research Plan in Shaanxi Province of China (2015JQ1027); Scientific Research Program Funded by Shaanxi Provincial Education Department (14JK1482)

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    摘要:

    基于密度泛函理論(DFT)的投影綴加平面波(PAW)贗勢(shì)第一性原理，探究了橫截面為3×5、3×7、3×9、3×11、3×13和3×15原子層的鐵納米帶的弛豫結(jié)構(gòu)和電磁學(xué)性質(zhì)。結(jié)果表明：所有6種尺寸的Fe納米帶的弛豫結(jié)構(gòu)仍具有雙重對(duì)稱性，但3×5和3×7原子層的Fe納米帶的橫截面形狀從初始的矩形變?yōu)榻鼨E圓形，而其他較寬尺寸的Fe納米帶的橫截面形狀都變?yōu)殡p橢圓形。并且，通過計(jì)算發(fā)現(xiàn)，3×7原子層的Fe納米帶是一種半金屬材料，只有自旋向上或自旋向下的電子通過費(fèi)米能級(jí)，因此可被應(yīng)用于產(chǎn)生近100%自旋極化載流子的自旋電子學(xué)領(lǐng)域。

    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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引用本文

王素芳,王呈岳,陳立勇,解憂,張建民.鐵納米帶半金屬性的第一性原理研究[J].稀有金屬材料與工程,2021,50(11):3942~3948.[Wang Sufang, Wang Chengyue, Chen Liyong, Xie You, Zhang Jianmin. First-Principles Study of Half-Metallicity of Fe Nanobelts[J]. Rare Metal Materials and Engineering,2021,50(11):3942~3948.]
DOI：10.12442/j. issn.1002-185X.20210313

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  • 收稿日期:2021-04-12
  • 最后修改日期:2021-04-19
  • 錄用日期:2021-05-24
  • 在線發(fā)布日期: 2021-11-25
  • 出版日期: 2021-11-24