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

作　　者：闫明 谢志远 高淼 Ming Yan;Zhi-Yuan Xie;Miao Gao(Department of Mechanical and Aerospace Engineering,Syracuse University,Syracuse 13244,USA;Department of Physics,Renmin University of China,Beijing 100872,China;Department of Physics,School of Physical Science and Technology,Ningbo University,Ningbo 315211,China)

机构地区：[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

出　　处：《Chinese Physics B》2023年第3期436-440,共5页中国物理B（英文版）

基　　金：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);the Research Funds of Renmin University of China(Grant No.20XNLG19).

摘　　要：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 twodimensional ferromagnetic material with high Curie temperature,manganese tetranitride MnN4monolayer,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 theπ–d conjugation betweenπorbital of N=N bond and d orbital of Mn.More interestingly,the MnN_(4)monolayer displays robust 2D ferromagnetism,which originates from the strong exchange couplings between Mn atoms due to theπ–d conjugation.The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.

关 键 词：electronic structure first-priciples calculations two-dimensional materials FERROMAGNETISM 

分 类 号：O469[理学—凝聚态物理]