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ORIGINAL RESEARCH article

Front. Chem.
Sec. Photocatalysis and Photochemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1434607
This article is part of the Research Topic Design and Fabrication of Advanced Photocatalysts View all 5 articles

First-principles Study of the Structure, Magnetism, and Electronic Properties in All-Heusler Alloy Co 2 MnGe/CoTiMnGe(100) Heterojunction

Provisionally accepted
Jianqiao He Jianqiao He 1*Haishen Huang Haishen Huang 2*Bo Wu Bo Wu 2*Guangxian Shen Guangxian Shen 1*Tingyan Zhou Tingyan Zhou 2*Yuxin Gu Yuxin Gu 1*Lin Wen Lin Wen 1*Qingqing Zhang Qingqing Zhang 2*
  • 1 School of Physics and Electronic Science, Guizhou Normal University, Guiyang, China, Guiyang, Guizhou Province, China
  • 2 School of Physics and Electronic Science, Zunyi Normal University, Zunyi, China

The final, formatted version of the article will be published soon.

    Based on first-principles calculations in density functional theory, we systematically investigate the possible interface structure, magnetism, and electronic properties in the all-Heusler alloy Co2MnGe/CoTiMnGe(100) heterojunction. The calculation indicates that Co2MnGe Heusler alloy is a half-metal with a magnetic moment of 4.97 μB. CoTiMnGe is a narrow-band-gap semiconductor and may act as an ultra-sensitive photocatalyst. We can not find an "ideal" spin-polarization of 100% in the CoCo-termination and the MnGe-termination. Due to the fact that interface interaction, the direct magnetic hybridization or indirect RKKY exchange will be weakened, leading to an increase of atomic magnetic moment of the interfacial layer. For eight possible heterojunction structures, the half-metallic gaps in Co2MnGe bulk have been destroyed by the inevitable interface states. The spinpolarization value of 94.31% in CoCo-TiGe-B heterojunction reveals that it is the most stable structure. It is feasible to search for high-performance MTJ by artificially constructing suitable all-Heusler alloy heterojunctions.

    Keywords: First-principles, Heusler alloy, magnetism, electronic properties, Heterojunction

    Received: 18 May 2024; Accepted: 17 Jun 2024.

    Copyright: © 2024 He, Huang, Wu, Shen, Zhou, Gu, Wen and Zhang. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence:
    Jianqiao He, School of Physics and Electronic Science, Guizhou Normal University, Guiyang, China, Guiyang, Guizhou Province, China
    Haishen Huang, School of Physics and Electronic Science, Zunyi Normal University, Zunyi, China
    Bo Wu, School of Physics and Electronic Science, Zunyi Normal University, Zunyi, China
    Guangxian Shen, School of Physics and Electronic Science, Guizhou Normal University, Guiyang, China, Guiyang, Guizhou Province, China
    Tingyan Zhou, School of Physics and Electronic Science, Zunyi Normal University, Zunyi, China
    Yuxin Gu, School of Physics and Electronic Science, Guizhou Normal University, Guiyang, China, Guiyang, Guizhou Province, China
    Lin Wen, School of Physics and Electronic Science, Guizhou Normal University, Guiyang, China, Guiyang, Guizhou Province, China
    Qingqing Zhang, School of Physics and Electronic Science, Zunyi Normal University, Zunyi, China

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