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 sta...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.展开更多
基金The project supported by National Natural Science Foundation of China under Grant Nos. 20674010 and 90403110, the Doctoral Foundation of the Education Ministry of China, and the U,S, Army Research 0ffice under Contract W911NF-04-1-0383
基金Supported by the National Natural Science Foundation of China under Grant Nos 61376102 and 11174048the Computational Support from Shanghai Supercomputer Center
文摘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.
