Prediction of LiCrTe2 monolayer as a half-metallic ferromagnet with a high Curie temperature
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成)†, and Zhong-Yi Lu(卢仲毅)‡
Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials&Micro-nano Devices, Renmin University of China, Beijing 100872, China
Abstract By using first-principles electronic structure calculations, we predict a new two-dimensional half-metallic ferromagnet (2DHMF) with distorted square structure, i.e., the LiCrTe2 monolayer. The results show that the LiCrTe2 monolayer is dynamically, thermally, and mechanically stable, and takes a large in-plane magnetic anisotropy, a wide spin gap, a large magnetization, and a very high Curie temperature. Under a biaxial strain ranging from -5% to +5%, the ferromagnetism, half-metallicity, and high Curie temperature are maintained well. Both tensile and compressive strains can significantly increase the magnitude of the magnetocrystalline anisotropy energy (MAE) and a transition from in-plane easy-x(y)-axis to out-of-plane easy-z-axis occurs when the compressive strain exceeds 1%. Our systematic study of the LiCrTe2 monolayer enables its promising applications in spintronics.
(Electronic structure of nanoscale materials and related systems)
Fund: Project supported by the National Key R&D Program of China (Grant No. 2019YFA0308603) and the National Natural Science Foundation of China (Grant No. 11934020). Computational resources were provided by the Physical Laboratory of High Performance Computing at Renmin University of China.
Corresponding Authors:
Huan-Cheng Yang, Zhong-Yi Lu
E-mail: hcyang@ruc.edu.cn;zlu@ruc.edu.cn
Cite this article:
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅) Prediction of LiCrTe2 monolayer as a half-metallic ferromagnet with a high Curie temperature 2023 Chin. Phys. B 32 057505
[1] Hirohata A, Yamada K, Nakatani Y, Prejbeanu L, Diény B, Pirro P and Hillebrands B 2020 J. Magnet. Magnet. Mater.509 166711 [2] Li X and Yang J 2016 Natl. Sci. Rev.3 365 [3] 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 2016 Nature546 270 [4] Gong C, Li L, Li Z, Ji H, Stern A, Xia Y, Cao T, Bao W, Wang C, Wang Y, Qiu Z Q, Cava R J, Louie S G, Xia J and Zhang X 2017 Nature546 265 [5] Kuklin A V, Shostak S A and Kuzubov A A 2018 J. Phys. Chem. Lett.9 1422 [6] Ghosh A, Kar M, Majumder C and Sarkar P 2021 Mat. Sci. Eng. B272 115379 [7] Wang B, Zhang Y, Ma L, Wu Q, Guo Y, Zhang X and Wang J 2019 Nanoscale11 4204 [8] Kresse G and Furthmüller J 1996 Comput. Mater. Sci.6 15 [9] Kresse G and Furthmüller J 1996 Phys. Rev. B54 11169 [10] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [11] Blöchl P E 1994 Phys. Rev. B50 17953 [12] Kresse G and Joubert D 1999 Phys. Rev. B59 1758 [13] Monkhorst H J and Pack J D 1976 Phys. Rev. B13 5188 [14] Anisimov V I, Aryasetiawan F and Lichtenstein A I 1997 J. Phys. Condens. Matter9 767 [15] Xu W, Ali S, Jin Y, Wu X and Xu H 2020 ACS Appl. Electron. Mater.2 3853 [16] Togo A and Tanaka I 2015 Scr. Mater.108 1 [17] Nosé S 1984 J. Chem. Phys.81 511 [18] Kan M, Adhikari S and Sun Q 2014 Phys. Chem. Chem. Phys.16 4990 [19] Kan M, Zhou J, Sun Q, Kawazoe Y and Jena P 2013 J. Phys. Chem. Lett.4 3382 [20] Liu L, Ren X, Xie J, Cheng B, Liu W, An T, Qin H and Hu J 2019 Appl. Surf. Sci.480 300 [21] Millican J N, Phelan D, Thomas E L, Leão J B and Carpenter E 2009 Solid State Commun.149 707 [22] Wang V, Tang G, Wang R T, Liu Y C, Mizuseki H, Kawazoe Y, Nara J and Geng W T 2018 arXiv 1806.04285 [23] Booth T J, Blake P, Nair R R, Jiang D, Hill E W, Bangert U, Bleloch A, Gass M, Novoselov K S, Katsnelson M I and Geim A K 2008 Nano Lett.8 2442 [24] Liu J, Sun Q, Kawazoe Y and Jena P 2016 Phys. Chem. Chem. Phys.18 8777 [25] Li X and Yang J 2014 J. Mater. Chem. C2 7071 [26] Jiang X, Liu Q, Xing J, Liu N, Guo Y, Liu Z and Zhao J 2021 Appl. Phys. Rev.8 031305 [27] Daalderop G H O, Kelly P J and Schuurmans M F H 1990 Phys. Rev. B41 11919 [28] Ma F, Lu Z Y and Xiang T 2008 Phys. Rev. B78 224517 [29] Ma F, Ji W, Hu J, Lu Z Y and Xiang T 2009 Phys. Rev. Lett.102 177003 [30] Xiang H J, Kan E J, Wei S H, Whangbo M H and Gong X G 2011 Phys. Rev. B84 224429 [31] Li, P, Cui Q, Ga Y, Liang J and Yang H 2022 Phys. Rev. B106 24419 [32] Zhou Y, Wang Z, Yang P, Zu X, Yang L, Sun X and Gao F 2012 ACS Nano6 9727 [33] Joe M, Lee H, Alyörük M M, Lee J, Kim S Y, Lee C and Lee J H 2017 J. Phys. Condens. Matter29 405801
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