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Electronic structure and magnetism of Fe-doped SiC nanotubes

Science china(Physics,mechanics & Astronomy) 2010年第9期53卷 1582-1589页

作者： zhang weihu1,2,3.zhang fuchun3.zhang zhiyong4,lu shuyuan5 & yang yanning3.1 xi’an institute of optics and precision mechanics,{3. academy of Sciences,xi’an 710068,china 2 Graduate University of {3. academy of Sciences,Beijing 100049,china 3.College of Physics and Electronic Information,Yan’an University,Yan’an 716000,china 4 Information Science and Technology Institution,Northwest University,xi’an 710127,china 5 Department of Telecommunications,xi’an institute of Posts and Telecommunications,xi’an 710121,china 1. xi’an institute of optics and {3. mechanics Chinese Academy of Sciences Xi’an 710068 China2. Graduate University of Chinese Academy of Sciences Beijing 100049 China3. College of Physics and Electronic Information Yan’an University Yan’an 716000 China4. Information Science and Technology Institution Northwest University Xi’an 710127 China5. Department of Telecommunications Xi’an Institute of Posts and Telecommunications Xi’an 710121 China

The electronic structure and magnetic properties of Fe-doped SiC nanotubes are investigated by using the first-principles method based on density functional theory(DFT) in the local spin density approximation(LSDA).The calculation results indicate that the SiC nanotube of Fe substitution for C exhibits antiferromagnetism while ferromagnetism features prominently when Fe substitutes *** is a kind of half-metal magnetic *** formation energy calculation results show that the formation energy of ferromagnetic structure is 3.2 eV lower than that of antiferromagnetic *** atoms are more likely to replace Si ***-orbit coupling induces electron spin polarization in the ground ***,the doping Fe atoms make relaxation towards the outside of the tube to some extent and larger geometric distortion occurs when Fe substitutes C,but the whole geometric structure of SiC nanotubes is not damaged due to the *** is revealed in the calculation of energy band structure and density of states that more dispersed distribution of energy levels is produced near the Fermi *** Fe substitution for Si,obviously there are spin-split and intense p-d hybrid effects by Si 3. electron spins and Fe 3. electron spins localized at the exchanging interactions between magnetic transitional metal(TM) *** electronic density results indicate that system magnetic moments are mainly generated by the unpaired 3. electrons of Fe *** these results show that the transition metal doping SiC nanotube could be a potential route to fabricating the promising magnetic materials.

关键词： SiC nanotube the first-principles doped magnetic properties

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A first-principles study of the size-dependent electronic properties of SiC nanotubes

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Science china(Physics,mechanics & Astronomy) 2010年第7期53卷 1333-1338页

作者： zhang weihu zhang {3. zhang zhiyong lu shuyuan yang yanning xi’an institute of optics and {3. mechanics Chinese Academy of SciencesXi’an 710068China Graduate University of chinese academy of Sciences Beijing 100049China College of Physics and Electronic Information Yan’an UniversityYan’an 716000China College of Information Science and Technology Northwest UniversityXi’an 710127China Department of Telecommunications Xi’an Institute of Posts and TelecommunicationsXi’an 710121China

We investigate the structural and electronic properties of SiC nanotubes(NTs) with hexagonal cross sections by a first-principles calculation using plane-wave ultra-soft pseudo-potential technology based on the density-functional *** results reveal that surface-layer C and Si atoms relax significantly upon decreasing the tube-wall thickness because of surface-size and quantum-size *** also find that all relaxed SiC NTs stay stably on the nanoscale because of an admixture of sp2 and sp3.hybridization between C and Si atoms and a strong covalent,and that the band gap tends to decrease with increasing tube-wall *** calculations further indicate that both C and Si atoms on the inner and outer surface of SiC NTs contribute to defect states at the top of the valence band and at the bottom of the conduction *** results provide reference information for a thorough understanding of the properties of SiC nanostructures and also enable more precise monitoring and control of the growth of SiC nanostructures.

关键词： density function theory SiC nanotube electronic properties quantum-size effects

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