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.
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.
作者
解瑞宽
陆爱江
邢怀中
曾宜杰
黄燕
陈效双
Rui-Kuan Xie 1, Ai-Jiang Lu 1, Huai-Zhong Xing1, Yi- Jie Zeng 1, Yan Huang2, Xiao-Shuang Chen2(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, Chines)
基金
Supported by the National Natural Science Foundation of China under Grant Nos 61376102 and 11174048
the Computational Support from Shanghai Supercomputer Center
