First Principles Study on the Magnetism of Rectangular Nanosilicenes  

作　　者：Rui-Kuan Xie Ai-Jiang Lu Huai-Zhong Xing Yi-Jie Zeng Yan Huang Xiao-Shuang Chen 解瑞宽;陆爱江;邢怀中;曾宜杰;黄燕;陈效双(Department of Applied Physics and State Key Laboratory for Modification of Chemical Fibers and Polymer Materials,Donghua University,Shanghai 201620;National Lab of Infrared Physics,Shanghai Institute for Technical Physics,Chinese Academy of Sciences,Shanghai 200083)

机构地区：[1]Department of Applied Physics and State Key Laboratory for Modification of Chemical Fibers and Polymer Materials,Donghua University,Shanghai 201620 [2]National Lab of Infrared Physics,Shanghai Institute for Technical Physics,Chinese Academy of Sciences,Shanghai 200083

出　　处：《Chinese Physics Letters》2018年第1期81-84,共4页中国物理快报(英文版)

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 61376102 and 11174048;the Computational Support from Shanghai Supercomputer Center

摘　　要：We present first-principle calculations on the magnetism in finite rectangular nanosilicenes(RNSs).An antiferromagnetic(AFM)state at two zigzag edges is found when the RNSs approach a critical size.This AFM state originates from the localized p_z orbits of Si atoms at the edges,similar to those in the infinitely long zigzag-edged silicon nanoribbons.The smallest RNS that can maintain the AFM phase as the ground state is identified.It is also found that aluminum dopants can regulate the distribution of the spin density and the energy difference between AFM and FM states.

分 类 号：O613.72[理学—无机化学] TB383.1[理学—化学]