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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

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Title
First-principles calculations on boron-nitride nanotubes
Author
Park, NoejungCho, JNakamura, H
Keywords
Ab initio calculation;  BN nanotube;  Electronic structure
Issue Date
2004-09
Publisher
PHYSICAL SOC JAPAN
Citation
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, v.73, no.9, pp.2469 - 2472
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/8567
DOI
10.1143/JPSJ.73.2469
ISSN
0031-9015
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PHY_Journal Papers
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