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Chin. Phys. B, 2023, Vol. 32(3): 037104    DOI: 10.1088/1674-1056/acae7b

High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride

Ming Yan(闫明)1, Zhi-Yuan Xie(谢志远)2,†, and Miao Gao(高淼)3,‡
1 Department of Mechanical and Aerospace Engineering, Syracuse University, Syracuse 13244, USA;
2 Department of Physics, Renmin University of China, Beijing 100872, China;
3 Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
Abstract  Two-dimensional (2D) magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices. Here, by the first-principles calculations, we propose a two-dimensional ferromagnetic material with high Curie temperature, manganese tetranitride MnN4 monolayer, which is a square-planar lattice made up of only one layer of atoms. The structure is demonstrated to be stable by the phonon spectra and the molecular dynamic simulations, and the stability is ascribed to the π-d conjugation between π orbital of N=N bond and d orbital of Mn. More interestingly, the MnN4 monolayer displays robust 2D ferromagnetism, which originates from the strong exchange couplings between Mn atoms due to the π-d conjugation. The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.
Keywords:  electronic structure      first-priciples calculations      two-dimensional materials      ferromagnetism  
Received:  02 November 2022      Revised:  21 December 2022      Accepted manuscript online:  27 December 2022
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  68.65.-k (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)  
  75.70.Ak (Magnetic properties of monolayers and thin films)  
Fund: Project supported by the National Research and Development Program of China (Grant Nos. 2016YFA0300503 and 2017YFA0302900), the National Natural Science Foundation of China (Grant Nos. 12274458, 11774420, and 11974194), and the Research Funds of Renmin University of China (Grant No. 20XNLG19).
Corresponding Authors:  Zhi-Yuan Xie, Miao Gao     E-mail:;

Cite this article: 

Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼) High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride 2023 Chin. Phys. B 32 037104

[1] Ashton M, Paul J, Sinnott S B and Hennig R G 2017 Phys. Rev. Lett. 118 106101
[2] Song L, Ci L, Lu H, et al. 2010 Nano Lett. 10 3209
[3] Lalmi B, Oughaddou H, Enriquez H, Kara A, Vizzini S, Ealet B and Aufray B 2010 Appl. Phys. Lett. 97 223109
[4] Coleman J N, Lotya M, O'Neill A, et al. 2011 Science 331 568
[5] Naguib M, Kurtoglu M, Presser V, Lu J, Niu J, Heon M, Hultman L, Gogotsi Y and Barsoum M W 2011 Adv. Mater. 23 4248
[6] Huang B, Clark G, Navarro-Moratalla E, et al. 2017 Nature 546 270
[7] Gong C, Li L, Li Z L, et al. 2017 Nature 546 265
[8] Mannix A J, Zhou X F, Kiraly B, et al. 2015 Science 350 1513
[9] Groenewolt M and Antonietti M 2005 Adv. Mater. 17 1789
[10] Kan M, Zhou J, Sun Q, Kawazoe Y and Jena P 2013 J. Phys. Chem. Lett. 4 3382
[11] Kan M, Adhikari S and Sun Q 2014 Phys. Chem. Chem. Phys. 16 4990
[12] Zhao M, Wang A and Zhang X 2013 Nanoscale 5 10404
[13] Zhou J and Sun Q 2011 J. Am. Chem. Soc. 133 15113
[14] Xu Z and Zhu H 2018 J. Phys. Chem. C 122 14918
[15] Zhao K and Wang Q 2020 Appl. Surf. Sci. 505 144620
[16] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[17] Kresse G and Furthmüller J 1987 Phys. Rev. B 54 11169
[18] Perdew J P, Burke K and Ernzerhof M 1984 Phys. Rev. Lett. 77 3865
[19] Blöchl P E 1994 Phys. Rev. B 50 17953
[20] Cococcioni M and de Gironcoli S 2005 Phys. Rev. B 71 035105
[21] Togo A and Tanaka I 2015 Scripta Mater. 108 1
[22] Martyna G J, Klein M L and Tuckerman M 1992 J. Chem. Phys. 97 2635
[23] Bykov M, Fedotenko T, Chariton S, Laniel D, Glazyrin K, Hanfland M, Smith S J, Prakapenka V B, Mahmood M F, Goncharov A F, Ponomareva A V, Tasnádi F, Abrikosov A I, Masood T B, Hotz I, Rudenko A N, Katsnelson M I, Dubrovinskaia N, Dubrovinsky L and Abrikosov I A 2021 Phys. Rev. Lett. 126 175501
[24] Zhang S, Feng P, Liu D, Wu H, Gao M, Xu T, Xie Z Y and Yan X W 2022 Phys. Rev. B 106 235402
[25] Sauvage F X, De Backer M G and Stymne B 1982 Spectrochim. Acta A 38 803
[26] Wang M, Dong R and Feng X 2021 Chem. Soc. Rev. 50 2764
[27] Liu J, Sun Q, Kawazoe Y and Jena P 2016 Phys. Chem. Chem. Phys. 18 8777
[28] Zhang Y, Wang B, Guo Y, Li Q and Wang J 2021 Comput. Mater. Sci. 197 110638
[29] Guo Y, Wang B, Zhang X, Yuan S, Ma L and Wang J 2020 InfoMat 2 639
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