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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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First-principles calculations on boron-nitride nanotubes

DC Field Value Language
dc.contributor.author Park, Noejung -
dc.contributor.author Cho, J -
dc.contributor.author Nakamura, H -
dc.date.accessioned 2014-11-11T00:16:33Z -
dc.date.available 2014-11-11T00:16:33Z -
dc.date.created 2014-11-10 -
dc.date.issued 2004-09 -
dc.identifier.citation JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, v.73, no.9, pp.2469 - 2472 -
dc.identifier.issn 0031-9015 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/8567 -
dc.description.abstract Electronic and geometrical aspects of the boron-nitride nanotubes are investigated using the first-principles pseudopotential calculations. Decompositions into atomic orbitals show that overall band structures of the ideal boron-nitride nanotubes are derived from the hybridized sp2 orbitals of boron atoms and s and p orbitals of nitrogen atoms. The incorporation of the even-membered ring in the cap of the nanotube induce a substantial hybridization between σ and π states of boron atoms, which leads to a significant reduction of the band gap. Several geometrical features of the boron-nitride nanotubes are described based on the revealed electronic structure. -
dc.description.statementofresponsibility open -
dc.language ENG -
dc.publisher PHYSICAL SOC JAPAN -
dc.subject Ab initio calculation -
dc.subject BN nanotube -
dc.subject Electronic structure -
dc.title First-principles calculations on boron-nitride nanotubes -
dc.type ARTICLE -
dc.identifier.scopusid 2-s2.0-20144369125 -
dc.identifier.wosid 000224005200023 -
dc.type.rims ART -
dc.description.wostc 10 *
dc.description.scopustc 10 *
dc.date.tcdate 2015-05-06 *
dc.date.scptcdate 2014-11-10 *
dc.identifier.doi 10.1143/JPSJ.73.2469 -
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