First-principles study of electronic and magnetic properties of self-intercalated van der Waals magnet Cr3Ge2Te6
Jia-wan Li(李家万), Shi-Bo Zhao(赵世博), Lin Zhuang(庄琳), and Yusheng Hou(侯玉升)†
Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, Center for Neutron Science and Technology, School of Physics, Sun Yat-Sen, Guangzhou 510275, China
Abstract Self-intercalated van der Waals magnets, characterized by self-intercalating native atoms into van der Waals layered structures with intrinsic magnetism, exhibit a variety of novel physical properties. Here, using first-principles calculations and Monte Carlo simulations, we report a self-intercalated van der Waals ferromagnet, CrGeTe, which has a high Curie temperature of 492 K. We find that CrGeTe is nearly half-metallic with a spin polarization reaching up to 90.9%. Due to the ferromagnetism and strong spin-orbit coupling effect in CrGeTe, a large anomalous Hall conductivity of and can be realized when its magnetization is along its magnetic easy axis and hard axis, respectively. By doping electrons (holes) into CrGeTe, these anomalous Hall conductivities can be increased up to (). Interestingly, a five-layer CrGeTe thin film retains room-temperature ferromagnetism with a higher spin polarization and larger anomalous Hall conductivity. Our study demonstrates that CrGeTe is a novel room-temperature self-intercalated ferromagnet with high-spin polarization and large anomalous Hall conductivity, offering great opportunities for designing nano-scale electronic devices.
(Electron density of states and band structure of crystalline solids)
Fund: Project supported by the National Key R&D Program of China (Grant No. 2022YFA1403301), the National Natural Science Foundation of China (Grant Nos. 12474247 and 92165204) and the Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices (Grant No. 2022B1212010008). Yusheng Hou acknowledges the support from the Fundamental Research Funds for the Central Universities, Sun Yat-Sen University (Grant No. 24qnpy108).
Jia-wan Li(李家万), Shi-Bo Zhao(赵世博), Lin Zhuang(庄琳), and Yusheng Hou(侯玉升) First-principles study of electronic and magnetic properties of self-intercalated van der Waals magnet Cr3Ge2Te6 2025 Chin. Phys. B 34 036301
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D E, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666 [2] Duong D L, Yun S J and Lee Y H 2017 ACS Nano 11 11803 [3] Lin Z, Peng Y, Wu B, Wang C, Luo Z and Yang J 2022 Chin. Phys. B 31 087506 [4] Zhang W, Wong P K J, Zhu R and Wee A T S 2019 InfoMat 1 479 [5] Zhang X, Wang J, Zhu W, Zhang J, Li W, Zhang J and Wang K 2024 Chin. Phys. Lett. 41 067503 [6] Zhu W, Xie S, Lin H, Zhang G, Wu H, Hu T, Wang Z, Zhang X, Xu J, Wang Y, Zheng Y, Yan F, Zhang J, Zhao L, Patané A, Zhang J, Chang H and Wang K 2022 Chin. Phys. Lett. 39 128501 [7] Burch K S, Mandrus D and Park J G 2018 Nature 563 47 [8] Huang B, Clark G, Navarro-Moratalla E, Klein D R, Cheng R, Seyler K L, Zhong D, Schmidgall E, McGuire M A, Cobden D H, Yao W, Xiao D, Jarillo-Herrero P and Xu X 2017 Nature 546 270 [9] Gong C, Li L, Li Z, Ji H, Stern A, Xia Y, Cao T, BaoW,Wang C,Wang Y, Qiu Z Q, Cava R J, Louie S G, Xia J and Zhang X 2017 Nature 546 265 [10] Wang N, Tang H, Shi M, Zhang H, Zhuo W, Liu D, Meng F, Ma L, Ying J, Zou L, Sun Z and Chen X 2019 J. Am. Chem. Soc. 141 17166 [11] Wang Z, Zheng H, Chen A, Ma L, Hong S J, Rodriguez E E, Woehl T J, Shi S F, Parker T and Ren S 2024 ACS Nano 18 23058 [12] Yang R, Mei L, Lin Z, Fan Y, Lim J, Guo J, Liu Y, Shin H S, Voiry D, Lu Q, Li J and Zeng Z 2024 Nature Reviews Chemistry 8 410 [13] Zhao X, Song P, Wang C, Riis-Jensen A C, Fu W, Deng Y, Wan D, Kang L, Ning S, Dan J, Venkatesan T, Liu Z, Zhou W, Thygesen K S, Luo X, Pennycook S J and Loh K P 2020 Nature 581 171 [14] Coughlin A L, Xie D, Zhan X, Yao Y, Deng L, Hewa-Walpitage H, Bontke T, Chu C W, Li Y, Wang J, Fertig H A and Zhang S 2021 Nano Lett. 21 9517 [15] Liu Y and Petrovic C 2018 Phys. Rev. B 98 195122 [16] Liu Y, Abeykoon M, Stavitski E, Attenkofer K and Petrovic C 2019 Phys. Rev. B 100 245114 [17] Tang B, Wang X, Han M, Xu X, Zhang Z, Zhu C, Cao X, Yang Y, Fu Q, Yang J, Li X, Gao W, Zhou J, Lin J and Liu Z 2022 Nat. Electron. 5 224 [18] Miao W T, Zhen W L, Lu Z, Wang H N, Wang J, Niu Q and Tian M L 2024 Chin. Phys. Lett. 41 067501 [19] Zhao D, Zhang L, Malik I A, Liao M, Cui W, Cai X, Zheng C, Li L, Hu X, Zhang D, Zhang J, Chen X, Jiang W and Xue Q 2018 Nano Research 11 3116 [20] Saha R, Meyerheim H L, Göbel B, Hazra B K, Deniz H, Mohseni K, Antonov V, Ernst A, Knyazev D, Bedoya-Pinto A, Mertig I and Parkin S S P 2022 Nat. Commun. 13 3965 [21] Li B, Deng X, Shu W, Cheng X, Qian Q, Wan Z, Zhao B, Shen X, Wu R, Shi S, Zhang H, Zhang Z, Yang X, Zhang J, Zhong M, Xia Q, Li J, Liu Y, Liao L, Ye Y, Dai L, Peng Y, Li B and Duan X 2022 Materials Today 57 66 [22] Zhang C, Liu C, Zhang J, Yuan Y, Wen Y, Li Y, Zheng D, Zhang Q, Hou Z, Yin G, Liu K, Peng Y and Zhang X X 2023 Adv. Mater. 35 2205967 [23] Seo J, De C, Ha H, Lee J E, Park S, Park J, Skourski Y, Choi E S, Kim B, Cho G Y, Yeom H W, Cheong S W, Kim J H, Yang B J, Kim K and Kim J S 2021 Nature 599 576 [24] Ni Y, Zhao H, Zhang Y, Hu B, Kimchi I and Cao G 2021 Phys. Rev. B 103 L161105 [25] Ye F, Matsuda M, Morgan Z, Sherline T, Ni Y, Zhao H and Cao G 2022 Phys. Rev. B 106 L180402 [26] Zhang Y, Ni Y, Zhao H, Hakani S, Ye F, DeLong L, Kimchi I and Cao G 2022 Nature 611 467 [27] Wang J,Wang S, He X, Zhou Y, An C, Zhang M, Zhou Y, Han Y, Chen X, Zhou J and Yang Z 2022 Phys. Rev. B 106 045106 [28] Zhang Y, Lin L F, Moreo A and Dagotto E 2023 Phys. Rev. B 107 054430 [29] Olmos R, Chang P H, Mishra P, Zope R R, Baruah T, Liu Y, Petrovic C and Singamaneni S R 2023 The Journal of Physical Chemistry C 127 10324 [30] Gu Y, Smith K A, Saha A, De C, Won C J, Zhang Y, Lin L F, Cheong S W, Haule K, Ozerov M, Birol T, Homes C, Dagotto E and Musfeldt J L 2024 Nat. Commun. 15 8104 [31] Tan C, Deng M, Yang Y, An L, Ge W, Albarakati S, Panahandeh-Fard M, Partridge J, Culcer D, Lei B, Wu T, Zhu X, Tian M, Chen X, Wang R Q and Wang L 2024 Nano Lett. 24 4158 [32] Susilo R A, Kwon C I, Lee Y, Salke N P, De C, Seo J, Kang B, Hemley R J, Dalladay-Simpson P, Wang Z, Kim D Y, Kim K, Cheong S W, Yeom H W, Kim K H and Kim J S 2024 Nat. Commun. 15 3998 [33] Huang C, Huo M, Huang X, Liu H, Li L, Zhang Z, Chen Z, Han Y, Chen L, Liang F, Dong H, Shen B, Sun H and Wang M 2024 Phys. Rev. B 109 205145 [34] Zhang Y, Ni Y, Schlottmann P, Nandkishore R, DeLong L E and Cao G 2024 Nat. Commun. 15 3579 [35] Li D, Wang M, Li D and Zhou J 2024 Phys. Rev. B 109 155153 [36] Liu Y and Petrovic C 2018 Phys. Rev. B 98 064423 [37] Liu Y, Hu Z, Abeykoon M, Stavitski E, Attenkofer K, Bauer E D and Petrovic C 2021 Phys. Rev. B 103 245122 [38] Li Q, Cheng Y, Zhao D, Huang Y,Wan X and Zhou J 2023 New J. Phys. 25 103020 [39] Ran C, Mi X, Shen J, Wang H, Yang K, Liu Y, Wang G, Wang G, Shi Y, Wang A, Chai Y, Yang X, He M, Tong X and Zhou X 2023 Phys. Rev. B 108 125103 [40] Wu Q, Yin Q, Zhang S, Hu T, Wu D, Yue L, Li B, Xu S, Li R, Liu Q, Lei H, Dong T and Wang N 2024 Advanced Optical Materials 12 2301863 [41] Yin Y, Wan X, Tu X and Wang D 2024 Phys. Rev. B 110 104410 [42] May A F, Liu Y, Calder S, Parker D S, Pandey T, Cakmak E, Cao H, Yan J and McGuire M A 2017 Phys. Rev. B 95 174440 [43] Qiao L, Barone P, Yang B, King P D C, Ren W and Picozzi S 2024 Physical Chemistry Chemical Physics 26 8604 [44] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 [45] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 [46] Blöchl P E 1994 Phys. Rev. B 50 17953 [47] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758 [48] Liechtenstein A, Anisimov V I and Zaanen J 1995 Phys. Rev. B 52 R5467 [49] Moulkhalwa H, Zaoui Y, Obodo K O, Belkadi A, Beldi L and Bouhafs B 2019 Journal of Superconductivity and Novel Magnetism 32 635 [50] Hao Z, Li H, Zhang S, Li X, Lin G, Luo X, Sun Y, Liu Z and Wang Y 2018 Science Bulletin 63 825 [51] Kresse G, Furthmüller J and Hafner J 1995 Europhys. Lett. 32 729 [52] Nosé S 1984 The Journal of Chemical Physics 81 511 [53] Mazin I I 1999 Phys. Rev. Lett. 83 1427 [54] Mostofi A A, Yates J R, Lee Y S, Souza I, Vanderbilt D and Marzari N 2008 Computer Physics Communications 178 685 [55] Wu Q, Zhang S, Song H F, Troyer M and Soluyanov A A 2018 Computer Physics Communications 224 405
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.
