Formation and electronic properties of BC3 single-wall nanotubes upon boron substitution of carbon nanotubes

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 24, 2004, Pages

  Fuentes, G G ^a   Borowiak Palen, E ^a   Knupfer, M ^a   Pichler, T ^a   Fink, J ^a   Wirtz, L ^b   Rubio, A ^b  

^a IFW DRESDEN   (Germany)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; CARBON NANOTUBE;

AB INITIO CALCULATION; ARTICLE; ATOM; CHEMICAL STRUCTURE; ELECTRICITY; ELECTROCHEMISTRY; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONICS; EXPERIMENT; LIGHT ABSORPTION; NANOTUBE; OPTICS; SEMICONDUCTOR; THEORY;

EID: 37649033143     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.245403     Document Type: Article

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24. The ab initio calculations have been performed with the code ABINIT abinit1, abinit2. The wave functions of the valence electrons are expanded in plane waves with an energy cutoff at 50 Ry. The core electrons are simulated by Troullier-Martins pseudopotentials. A supercell geometry is employed with a large intertube distance (10 a.u.) in order to minimize the overlap of wave functions of neighboring tubes. The density is calculated self-consistently using a sampling of eight k points for the (quasi-one-dimensional) first Brillouin zone of the tubes. A non-self-consistent calculation yields the energies of occupied and unoccupied states on a grid of 50 k points.
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29. 3(3,3) tube because it has a sufficiently large diameter such that the DOS around the band gap is already converged while it is still small enough for the ab initio calculation of band structure and optical absorption.
30. The calculation of the optical spectrum has been performed with the code SELF written by A. Marini. We use the random-phase approximation (RPA). The light is polarized along the tube axis. (The first absorption peak for vertically polarized light is at 2.1 eV).
31. 3 nanotubes in this energy range could complicate the analysis. However, since the absorption peaks below about 2 eV are only optically allowed by symmetry breaking the sheer number of optically allowed transitions only contributes to the broad background and not to the individual SWCNT derived absorption peaks.