具有大磁各向异性和高居里温度的二维笼目磁性材料Fe3As

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (8): 1413-1421.

具有大磁各向异性和高居里温度的二维笼目磁性材料Fe₃As

黄田^1,2, 马赛^1,2, 刘宵宇^1,2, 黎迎^1,2, 武红^1,2, 徐永兵², 魏陆军^1,2, 李峰^1,2, 普勇^1,2

1.江苏省新能源技术工程实验室,南京 210046;
2.南京邮电大学(NJUPT)理学院,南京 210046

收稿日期:2023-02-12 出版日期:2023-08-15 发布日期:2023-08-21
通信作者: 李峰,博士,教授。E-mail:lifeng@njupt.edu.cn
作者简介:黄田(1997—),男,广西省人,硕士研究生。E-mail:596091391@qq.com
基金资助:
国家自然科学基金(61874060,U1932159,61911530220);江苏省自然科学基金(BK20181388,20KJB430010);江苏高等学校自然科学研究项目(21KJD14005);南京邮电大学“1311人才计划”基金;南京邮电大学基金(NY219164)

Two-Dimensional Kagome Magnetic Material Fe₃As with Large Magnetic Anisotropy and High Curie Temperature

HUANG Tian^1,2, MA Sai^1,2, LIU Xiaoyu^1,2, LI Ying^1,2, WU Hong^1,2, XU Yongbing², WEI Lujun^1,2, LI Feng^1,2, PU Yong^1,2

1. New Energy Technology Engineering Laboratory of Jiangsu Provence, Nanjing 210046, China;
2. School of Science, Nanjing University of Posts and Telecommunications (NJUPT), Nanjing 210046, China

Received:2023-02-12 Online:2023-08-15 Published:2023-08-21

摘要/Abstract

摘要： 最近,对二维铁磁材料的研究已成为自旋电子器件领域的热点。本文通过自旋极化密度泛函理论计算,设计出一种新型的二维材料Fe₃As,其居里温度(T_c)为300 K,可达到室温。预测的二维Fe₃As具有很强的面内Fe—Fe耦合,其大的磁各向异性能量(MAE)大约为366.7 μeV,有助于材料维持长程铁磁序。这种二维Fe₃As的能带同时具有平带和狄拉克点的特征。值得注意的是,平带的位置与磁耦合的强度正相关。此外,在双轴应变的作用下,随着平带和费米面之间的距离不断减小,T_c也在逐渐升高。因此,Fe₃As单层有望成为二维室温自旋电子学器件的一种有前途的候选材料。

关键词: Fe₃As, 自旋电子学, 二维材料, 磁学性质, 笼目结构, 第一性原理计算

Abstract: Recently, the exploration of two-dimensional (2D) ferromagnetic materials has become a hot topic in the field of spintronic devices. In this work, Fe₃As, a new two-dimensional material, with Curie temperature (T_c) of 300 K (reach room temperature), was designed by means of spin-polarized density generalization theory calculations. The predicted 2D Fe₃As has strong in-plane Fe—Fe coupling with large magnetic anisotropy energy (MAE) of approximately 366.7 μeV, which contributes to maintain a long-range ferromagnetic order. The energy band of Fe₃As has both flat band and Dirac point features. The position of the flat band is positively related to the strength of the magnetic coupling. Furthermore, T_c increases progressively as the distance between the flat band and the Fermi surface continues to decrease under the effect of the biaxial strain. Therefore, Fe₃As monolayer is considered to be a promising candidate for 2D room-temperature spintronics devices.

Key words: Fe₃As, spintronics, two-dimensional material, magnetic property, Kagome structure, first-principle calculation

中图分类号:

黄田, 马赛, 刘宵宇, 黎迎, 武红, 徐永兵, 魏陆军, 李峰, 普勇. 具有大磁各向异性和高居里温度的二维笼目磁性材料Fe₃As[J]. 人工晶体学报, 2023, 52(8): 1413-1421.

HUANG Tian, MA Sai, LIU Xiaoyu, LI Ying, WU Hong, XU Yongbing, WEI Lujun, LI Feng, PU Yong. Two-Dimensional Kagome Magnetic Material Fe₃As with Large Magnetic Anisotropy and High Curie Temperature[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(8): 1413-1421.

参考文献

[1] MIELKE A. Exact ground states for the Hubbard model on the Kagome lattice[J]. Journal of Physics A: Mathematical and General, 1992, 25(16): 4335-4345.
[2] BRUCH L W. Band-structure effects in the specific heat of helium adsorbed on graphite: perturbation theory[J]. Physical Review B, 1981, 23(12): 6801-6804.
[3] CASTRO NETO A H, GUINEA F, PERES N M R, et al. The electronic properties of graphene[J]. Reviews of Modern Physics, 2009, 81(1): 109-162.
[4] ZHOU S Y, GWEON G H, GRAF J, et al. First direct observation of Dirac fermions in graphite[J]. Nature Physics, 2006, 2(9): 595-599.
[5] MIELKE A. Ferromagnetic ground states for the Hubbard model on line graphs[J]. Journal of Physics A: Mathematical and General, 1991, 24(2): L73-L77.
[6] MIYAHARA S, KUSUTA S, FURUKAWA N. BCS theory on a flat band lattice[J]. Physica C: Superconductivity, 2007, 460/461/462: 1145-1146.
[7] SUN K, GU Z C, KATSURA H, et al. Nearly flatbands with nontrivial topology[J]. Physical Review Letters, 2011, 106(23): 236803.
[8] TANG E, MEI J W, WEN X G. High-temperature fractional quantum Hall states[J]. Physical Review Letters, 2011, 106(23): 236802.
[9] WU C J, BERGMAN D, BALENTS L, et al. Flat bands and Wigner crystallization in the honeycomb optical lattice[J]. Physical Review Letters, 2007, 99(7): 070401.
[10] IMADA M, KOHNO M. Superconductivity from flat dispersion designed in doped Mott insulators[J]. Physical Review Letters, 2000, 84(1): 143-146.
[11] WANG X, DU K, LIU Y Y F, et al. Raman spectroscopy of atomically thin two-dimensional magnetic iron phosphorus trisulfide (FePS₃) crystals[J]. 2D Materials, 2016, 3(3): 031009.
[12] LI X X, YANG J L. First-principles design of spintronics materials[J]. National Science Review, 2016, 3(3): 365-381.
[13] NOVOSELOV K S, GEIM A K, MOROZOV S V, et al. Electric field effect in atomically thin carbon films[J]. Science, 2004, 306(5696): 666-669.
[14] CARVALHO A, WANG M, ZHU X, et al. Phosphorene: from theory to applications[J]. Nature Reviews Materials, 2016, 1: 16061.
[15] SUN Q L, DAI Y, MA Y D, et al. Lateral heterojunctions within monolayer h-BN/graphene: a first-principles study[J]. RSC Advances, 2015, 5(42): 33037-33043.
[16] HU J, WANG P, ZHAO J J, et al. Engineering magnetic anisotropy in two-dimensional magnetic materials[J]. Advances in Physics: X, 2018, 3(1): 1432415.
[17] YIN J X, ZHANG S S, LI H, et al. Giant and anisotropic many-body spin-orbit tunability in a strongly correlated Kagome magnet[J]. Nature, 2018, 562(7725): 91-95.
[18] YE L D, KANG M G, LIU J W, et al. Massive Dirac fermions in a ferromagnetic Kagome metal[J]. Nature, 2018, 555(7698): 638-642.
[19] DAALDEROP G H O, KELLY P J, SCHUURMANS M F H. First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel[J]. Physical Review B, 1990, 41(17): 11919-11937.
[20] WANG B, ZHANG Y H, MA L A, et al. MnX (X = P, As) monolayers: a new type of two-dimensional intrinsic room temperature ferromagnetic half-metallic material with large magnetic anisotropy[J]. Nanoscale, 2019, 11(10): 4204-4209.
[21] PERDEW J P, CHEVARY J A, VOSKO S H, et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation[J]. Physical Review B, 1992, 46(11): 6671-6687.
[22] BLÖCHL P E. Projector augmented-wave method[J]. Physical Review B, 1994, 50(24): 17953-17979.
[23] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, 1996, 54(16): 11169-11186.
[24] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[25] ZHENG S A, HUANG C X, YU T, et al. High-temperature ferromagnetism in an Fe₃P monolayer with a large magnetic anisotropy[J]. The Journal of Physical Chemistry Letters, 2019, 10(11): 2733-2738.
[26] JIANG P H, WANG C, CHEN D C, et al. Stacking tunable interlayer magnetism in bilayer CrI₃[J]. Physical Review B, 2019, 99(14): 144401.
[27] NOSÉ S. A unified formulation of the constant temperature molecular dynamics methods[J]. The Journal of Chemical Physics, 1984, 81(1): 511-519.
[28] TOGO A, TANAKA I. First principles phonon calculations in materials science[J]. Scripta Materialia, 2015, 108: 1-5.
[29] ZHANG Y H, WANG B, GUO Y L, et al. A universal framework for metropolis Monte Carlo simulation of magnetic Curie temperature[J]. Computational Materials Science, 2021, 197: 110638.
[30] KARIGERASI M H, KANG K, GRANROTH G E, et al. Strongly two-dimensional exchange interactions in the in-plane metallic antiferromagnet Fe₂As probed by inelastic neutron scattering[J]. Physical Review Materials, 2020, 4(11): 114416.
[31] YANG K X, KANG K, DIAO Z, et al. Magneto-optic response of the metallic antiferromagnet Fe₂As to ultrafast temperature excursions[J]. Physical Review Materials, 2019, 3(12): 124408.
[32] YU J A, LE C C, LI Z W, et al. Author correction: coexistence of ferromagnetism, antiferromagnetism, and superconductivity in magnetically anisotropic (Eu, La)FeAs₂[J]. NPJ Quantum Materials, 2021, 6: 67.
[33] ZHANG B J, LIU K, LU Z Y. Tuning the magnetism of the top-layer FeAs on BaFe₂As₂(001): first-principles study[J]. Physical Review B, 2018, 97(16): 165105.
[34] MARCK STEVEN C van der. Site percolation and random walks on d-dimensional Kagomé lattices[J]. Journal of Physics A: Mathematical and General, 1998, 31(15): 3449-3460.
[35] SCHLICKUM U, DECKER R, KLAPPENBERGER F, et al. Chiral Kagomé lattice from simple ditopic molecular bricks[J]. Journal of the American Chemical Society, 2008, 130(35): 11778-11782.
[36] HAYNES T D, MASKERY I, BUTCHERS M W, et al. Ferrimagnetism in Fe-rich NbFe₂[J]. Physical Review B, 2012, 85(11): 115137.
[37] SUN Y J, ZHUO Z W, WU X J, et al. Room-temperature ferromagnetism in two-dimensional Fe₂Si nanosheet with enhanced spin-polarization ratio[J]. Nano Letters, 2017, 17(5): 2771-2777.
[38] XU Z M, ZHU H. Two-dimensional manganese nitride monolayer with room temperature rigid ferromagnetism under strain[J]. The Journal of Physical Chemistry C, 2018, 122(26): 14918-14927.
[39] ZHAO T S, ZHOU J A, WANG Q A, et al. Ferromagnetic and half-metallic FeC₂ monolayer containing C₂ dimers[J]. ACS Applied Materials & Interfaces, 2016, 8(39): 26207-26212.

具有大磁各向异性和高居里温度的二维笼目磁性材料Fe₃As

Two-Dimensional Kagome Magnetic Material Fe₃As with Large Magnetic Anisotropy and High Curie Temperature

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