CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100) |
Jiale Chen(陈佳乐) and Jun Hu(胡军)† |
Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China |
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Abstract First-principles calculations were conducted to investigate the structural, electronic, and magnetic properties of single Fe atoms and Fe dimers on Cu$_{2}$N/Cu(100). Upon adsorption of an Fe atom onto Cu$_{2}$N/Cu(100), robust Fe-N bonds form, resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu$_{2}$N layer. The partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe atoms. Interestingly, both single Fe atoms and Fe dimers exhibit in-plane magnetic anisotropy, with the magnetic anisotropy energy (MAE) of an Fe dimer exceeding twice that of a single Fe atom. This magnetic anisotropy can be attributed to the predominant contribution of the component along the $x$ direction of the spin-orbital coupling Hamiltonian. Additionally, the formation of Fe-Cu dimers may further boost the magnetic anisotropy, as the energy levels of the Fe-3d orbitals are remarkably influenced by the presence of Cu atoms. Our study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures.
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Received: 22 March 2024
Revised: 30 May 2024
Accepted manuscript online:
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PACS:
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75.30.Gw
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(Magnetic anisotropy)
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75.70.Tj
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(Spin-orbit effects)
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75.75.-c
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(Magnetic properties of nanostructures)
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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Fund: Project supported by the Program for Science and Technology Innovation Team in Zhejiang Province, China (Grant No. 2021R01004), the Start-up Funding of Ningbo University, and Yongjiang Recruitment Project (Grant No. 432200942). |
Corresponding Authors:
Jun Hu
E-mail: hujun2@nbu.edu.cn
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Cite this article:
Jiale Chen(陈佳乐) and Jun Hu(胡军) First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100) 2024 Chin. Phys. B 33 087502
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[1] Ahn E C 2020 npj 2D Mater. Appl. 4 17 [2] Zhang Y, Feng X, Zheng Z, Zhang Z, Lin K, Sun X, Wang G, Wang J, Wei J, Vallobra P, He K, Wang Z, Chen L, Zhang K, Xu Y and Zhao W 2023 Appl. Phys. Rev. 10 011301 [3] Chen B, Zeng M, Khoo K H, Das D, Fong X, Fukami S, Li S, Zhao W, Parkin S S P, Piramanayagam S N and Lim S T 2023 Mater. Today 70 193 [4] Chiesa A, Santini P, Garlatti E, Luis F and Carretta S 2024 Rep. Prog. Phys. 87 034501 [5] Qu J and Hu J 2018 Appl. Phys. Express 11 055201 [6] Coronado E 2020 Nat. Rev. Mater. 5 87 [7] Loth S, Baumann S, Lutz C P, Eigler D M and Heinrich A J 2012 Science 335 196 [8] Khajetoorians A A, Wiebe J, Chilian B, Lounis S, Blügel S and Wiesen-danger R 2012 Nat. Phys. 8 497 [9] Khajetoorians A A, Baxevanis B, Hübner C, Schlenk T, Krause S, Wehling T O, Lounis S, Lichtenstein A, Pfannkuche D, Wiebe J and Wiesendanger R 2013 Science 339 55 [10] Yang K, Phark S H, Bae Y, Esat T, Willke P, Ardavan A, Heinrich A J and Lutz C P 2021 Nat. Commun. 12 993 [11] Rau I G, Baumann S, Rusponi S, Donati F, Stepanow S, Gragnaniello L, Dreiser J, Piamonteze C, Nolting F, Gangopadhyay S, Albertini O R, Macfarlane R M, Lutz C P, Jones B A, Gambardella P, Heinrich A J and Brune H 2014 Science 344 988 [12] Baumann S, Donati F, Stepanow S, Rusponi S, Paul W, Gangopadhyay S, Rau I G, Pacchioni G E, Gragnaniello L, Pivetta M, Dreiser J, Piamonteze C, Lutz C P, Macfarlane R M, Jones B A, Gambardella P, Heinrich A J and Brune H 2015 Phys. Rev. Lett. 115 237202 [13] Donati F, Rusponi S, Stepanow S, Wäckerlin C, Singha A, Persichetti L, Baltic R, Diller K, Patthey F, Fernandes E, Dreiser J, Šljivančanin Ž, Kummer K, Nistor C, Gambardella P and Brune H 2016 Science 352 318 [14] Donati F and Heinrich A J 2021 Appl. Phys. Lett. 119 160503 [15] Feng W, Fu M, Yang P, Zhang Q, Hao Q, Yang X, Zhang Y, Zhu X, Tan S, Hu Z, Chen Q, Liu Q and Lai X 2023 Phys. Rev. B 108 245407 [16] Natterer F D, Yang K, Paul W, Willke P, Choi T, Greber T, Heinrich A J and Lutz C P 2017 Nature 543 226 [17] Pitters J, Croshaw J, Achal R, Livadaru L, Ng S, Lupoiu R, Chutora T, Huff T, Walus K and Wolkow R A 2024 ACS Nano 18 6766 [18] Ferrón A, Lado J L and Fernández-Rossier J 2015 Phys. Rev. B 92 174407 [19] Panda S K, Marco I D, Grånäs O, Eriksson O and Fransson J 2016 Phys. Rev. B 93 140101 [20] Nicklas J W, Wadehra A and Wilkins J W 2011 J. Appl. Phys. 110 123915 [21] Choi D J, Robles R, Gauyacq J P, Ternes M, Loth S and Lorente N 2016 Phys. Rev. B 94 085406 [22] Hu J, Wang P, Zhao J and Wu R 2018 Adv. Phys. X 3 1432415 [23] Liang X, Wu X, Hu J, Zhao J and Zeng X C 2018 Commun. Phys. 1 74 [24] Hu J and Wu R Q 2014 Nano Lett. 14 1853 [25] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15 [26] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 [27] Blöchl P E 1994 Phys. Rev. B 50 17953 [28] G Kresse and Joubert D 1999 Phys. Rev. B 59 1758 [29] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671 [30] Wang X D, Wu R Q, Wang D S and Freeman A J 1996 Phys. Rev. B 54 61 [31] Hu J and Wu R Q 2013 Phys. Rev. Lett. 110 097202 [32] Ruggiero C D, Choi T and Gupta J A 2007 Appl. Phys. Lett. 91 253106 [33] Brinker S, Santos Dias M and Lounis S 2020 Phys. Rev. Mater. 4 024404 [34] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505 [35] Wang D S, Wu R and Freeman A J 1993 Phys. Rev. B 47 14932 [36] Anderson P W 1950 Phys. Rev. 79 350 [37] Goodenough J B 1955 Phys. Rev. 100 564 [38] Kanamori J 1959 J. Phys. Chem. Solids 10 87 [39] Choi D J, Lorente N, Wiebe J, von Bergmann K, Otte A F and Heinrich A J 2019 Rev. Mod. Phys. 91 041001 |
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