Magnetic and electronic properties of bulk and two-dimensional FeBi2Te4: A first-principles study
Qianqian Wang(王倩倩)1, Jianzhou Zhao(赵建洲)2,1,†, Weikang Wu(吴维康)3,1,‡, Yinning Zhou(周胤宁)4, Qile Li5,6, Mark T. Edmonds5,6, and Shengyuan A. Yang(杨声远)1
1. Research Laboratory for Quantum Materials, Singapore University of Technology and Design, Singapore 487372, Singapore; 2. Co-Innovation Center for New Energetic Materials, Southwest University of Science and Technology, Mianyang 621010, China; 3. Key Laboratory for Liquid--Solid Structural Evolution and Processing of Materials(Ministry of Education), Shandong University, Jinan 250061, China; 4. Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics Materials Engineering, University of Macau, Macau Special Administrative Region, China; 5. School of Physics and Astronomy, Monash University, Clayton, VIC 3800, Australia; 6. ARC Centre for Future Low Energy Electronics Technologies, Monash University, Clayton, VIC 3800, Australia
Abstract Layered magnetic materials, such as MnBi2Te4, have drawn much attention owing to their potential for realizing two-dimensional (2D) magnetism and possible topological states. Recently, FeBi2Te4, which is isostructural to MnBi2Te4, has been synthesized in experiments, but its detailed magnetic ordering and band topology have not been clearly understood yet. Here, based on first-principles calculations, we investigate the magnetic and electronic properties of FeBi2Te4 in bulk and 2D forms. We show that different from MnBi2Te4, the magnetic ground states of bulk, single-layer, and bilayer FeBi2Te4 all favor a 120° noncollinear antiferromagnetic ordering, and they are topologically trivial narrow-gap semiconductors. For the bilayer case, we find that a quantum anomalous Hall effect with a unit Chern number is realized in the ferromagnetic state, which may be achieved in experiment by an external magnetic field or by magnetic proximity coupling. Our work clarifies the physical properties of the new material system of FeBi2Te4 and reveals it as a potential platform for studying magnetic frustration down to 2D limit as well as quantum anomalous Hall effect.
Fund: We acknowledge the funding support from the Singapore MOE AcRF 308 Tier 2 (Grant No.T2EP50220-0026). W. Wu acknowledges the funding support from Shandong Provincial Natural Science Foundation (Grant No.ZR2023QA012), and the Special Funding in the Project of Qilu Young Scholar Program of Shandong University. M. T. Edmonds acknowledges the funding support from Australian Research Council Future Fellowship (Grant No.FT220100290). Q. Li acknowledges the funding support from the AINSE postgraduate award. Y. Zhou acknowledges the funding support from the Research and Development Administration Office at the University of Macau (Grants Nos.MYRG2022-00088-IAPME and SRG2021-00003-IAPME).
Qianqian Wang(王倩倩), Jianzhou Zhao(赵建洲), Weikang Wu(吴维康), Yinning Zhou(周胤宁), Qile Li, Mark T. Edmonds, and Shengyuan A. Yang(杨声远) Magnetic and electronic properties of bulk and two-dimensional FeBi2Te4: A first-principles study 2023 Chin. Phys. B 32 087506
[1] Deng Y, Yu Y, Song Y, et al. 2018 Nature563 94 [2] Gong C, Li L, Li Z, et al. 2019 Sci. Adv.5 eaaw5685 [15] Zhang D, Shi M, Zhu T, Xing D, Zhang H and Wang J 2019 Phys. Rev. Lett.122 206401 [16] Otrokov M M, Rusinov Igor P, Blanco-Rey M, Hoffmann M, Yu V A, Eremeev S V, Ernst A, Echenique P M, Arnau A and Chulkov E V 2019 Phys. Rev. Lett.122 107202 [17] Otrokov M M, Klimovskikh I I, Bentmann H, et al. 2019 Nature576 416 [18] Deng Y, Yu Y, Shi M Z, Guo Z, Xu Z, Wang J, Chen X H and Zhang Y 2020 Science367 895 [19] Zhu T, Bishop A J, Zhou T, et al. 2021 Nano Lett.21 5083 [20] Zhou L, Tan Z, Yan D, Fang Z, Shi Y and Weng H 2020 Phys. Rev. B102 085114 [21] Saxena A, Rani P, Nagpal V, Patnaik S, Felner I and Awana V P S 2020 Journal of Superconductivity and Novel Magnetism33 2251 [22] Kresse G and Hafner J 1993 Phys. Rev. B47 558 [23] Kresse G and Joubert D 1999 Phys. Rev. B59 1758 [24] Blöchl P E 1994 Phys. Rev. B50 17953 [25] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [26] Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B44 943 [27] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B57 1505 [28] Rollmann G, Rohrbach A, Entel P and Hafner J 2004 Phys. Rev. B69 165107 [29] Kulik H J, Cococcioni M, Scherlis D A and Marzari N 2006 Phys. Rev. Lett.97 103001 [30] Stefan G, Antony J, Ehrlich S and Krieg H 2010 J. Chem. Phys.132 154104 [31] Monkhorst H J and Pack J D 1976 Phys. Rev. B13 5188 [32] Mostof A A, Yates J R, Pizzi G, Lee Y S, Souza I, Vanderbilt D and Marzari N 2014 Comput. Phys. Commun.185 2309 [33] Wu Q, Zhang S N, Song H F, Troyer M and Soluyanov A A 2018 Comput. Phys. Commun.224 405 [34] Yang S, Xu X, Zhu Y, et al. 2021 Phys. Rev. X11 011003 [35] You J Y, Dong X J, Gu B and Su G 2021 Phys. Rev. B103 104403 [36] Fei Z, Huang B, Malinowski P, et al. 2018 Nat. Mater.17 778 [37] Huang B, Clark G, Klein D R, et al. 2018 Nat. Nanotechnol.13 544 [38] Yu R, Qi X L, Bernevig A, Fang Z and Dai X 2011 Phys. Rev. B84 075119 [39] Jungwirth T, Niu Q and MacDonald A H 2002 Phys. Rev. Lett.88 207208 [40] Yao Y, Kleinman L, MacDonald A H, Sinova J, Jungwirth T, Wang D S, Wang E and Niu Q 2004 Phys. Rev. Lett.92 037204 [41] Nagaosa N, Sinova J, Onoda S, MacDonald A H and Ong N P 2010 Rev. Mod. Phys.82 1539 [42] Onoda M and Nagaosa N 2002 J. Phys. Soc. Jpn.71 19 [43] Song T, Cai X, Tu W Y, et al. 2018 Science360 1214 [44] Li Q, Trang C X, Wu W, Hwang J, Cortie D, Medhekar N, Mo S K, Yang S A and Edmonds M T 2022 Adv. Mater. 34 2107520 [45] Webster L and Yan J A 2018 Phys. Rev. B98 144411 [46] Li Y, Jiang Z, Li J, Xu S and Duan W 2019 Phys. Rev. B100 134438 [47] Cui Q, Zhu Y, Liang J, Cui P and Yang H 2023 Phys. Rev. B107 064422
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
