文献类型：期刊文献

英文题名：A new type of stable borophene with flat-band-induced magnetism

作者：Li, Zhijian[1,2,3,4];Xue, Yang[5];Yao, Qingzhao[1,2,3,4];Zhao, Bao[6];Xu, Wei[1,2,3,4];Yang, Zhongqin[1,2,3,4]

机构：[1]Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China;[2]Fudan Univ, Key Lab Computat Phys Sci MOE, Shanghai 200433, Peoples R China;[3]Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China;[4]Shanghai Qi Zhi Inst, Shanghai 200030, Peoples R China;[5]East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;[6]Liaocheng Univ, Sch Phys Sci & Informat Technol, Shandong Key Lab Opt Commun Sci & Technol, Liaocheng 252059, Peoples R China

年份：2023

卷号：34

期号：50

外文期刊名：NANOTECHNOLOGY

收录：;EI(收录号：20234314975238);WOS:【SCI-EXPANDED(收录号:WOS:001145386000001)】；

基金：This work was supported by National Natural Science Foundation of China under Grant Nos. 12174059, 11874117, 11904101, and 11604134, and Natural Science Foundation of Shanghai under Grant No. 21ZR1408200. The calculations were performed at the High Performance Computational Center (HPCC) of the Department of Physics at Fudan University.

语种：英文

外文关键词：borophene; flat-band; magnetic material; density functional theory; two-dimensional material; first-principles calculation

摘要：Based on first-principles calculations, we propose a new type of thermally and dynamically stable magnetic borophene (B-11) with a tetragonal lattice. The magnetism is found coming from spin polarization of one bonding flat band located at the Fermi level. Despite of the 'anti-molecular' behavior in the monolayer, the interactions between the p(z) orbitals of the B atoms in the double-octahedron structural unit lead to the formation of the flat bands with localization behaviors. One tight binding model is built to comprehend the magnetic mechanism, which can guide us to tune other nonmagnetic borophene becoming magnetic. Biaxial tensile strain (>2.1%) is found triggering a phase transition from a semimetal to a semiconductor in the B-11 monolayer. The mechanism is analyzed based on the orbital-resolved crystal field effect. Our work provides a new route for designing and achieving two-dimensional magnetic materials with light elements.