First-Principles Study of 30H-BN Polytypes
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چکیده
منابع مشابه
First-principles study of strain-induced modulation of energy gaps of graphene/BN and BN bilayers
First-principles calculations based on density functional theory are performed on graphene/BN and BN bilayers to investigate the effect of the strain on their energy gaps. For the graphene/BN bilayer, the bands have characteristic graphenelike features with a small band gap at K. Application of strain modulates the band gap, whose magnitude depends on the strength of interaction between constit...
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Iron oxides are materials of wide interest that exhibit diverse electric, magnetic, optical, and catalytic properties; therefore, many studies to gain complete understanding of their polytypic phase boundary have been pursued. However, firstprinciples investigations of iron oxides using conventional density functional theory (DFT) calculations often yield a gross error due to the strong electro...
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The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
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The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
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Rights: © 1992 American Physical Society (APS). This is the accepted version of the following article: Alatalo, M. & Puska, M. J. & Nieminen, Risto M. 1992. First-principles study of He in Si. Physical Review B. Volume 46, Issue 19. 12806-12809. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.46.12806, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/Phy...
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ژورنال
عنوان ژورنال: MATERIALS TRANSACTIONS
سال: 2010
ISSN: 1345-9678,1347-5320
DOI: 10.2320/matertrans.maw201004