期刊
EUROPEAN PHYSICAL JOURNAL B
卷 38, 期 3, 页码 515-518出版社
SPRINGER
DOI: 10.1140/epjb/e2004-00146-5
关键词
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Density functional theory is employed to investigate the electronic and structural properties of substitutional Si impurities in a (10,0) BN nanotube. For the Si-B case, the band structure shows a level centered on the Si atom crossing the Fermi energy and no net spill is found. The Si-N introduces three localized exchange splitted Si levels ill the gap. The formation energies show that; the SiB is likely to be present at N-rich conditions.
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