LDA DOS of Single-Wall Carbon Nanotubes

by Yoshio Akai and Susumu Saito

Electronic density of states (DOS) of single-wall carbon nanotubes obtained in the framework of the density-functional theory with the local-density approximation (LDA). All the nanotubes with the diameters between 0.8 nm and 2.0 nm (178 nanotubes) have been studied.



Method and Notes

  1. Real-space higher-order finite-difference pseudopotential method is used.
  2. Ceperley-Alder exchange-correlation potential is used.
  3. Troullier-Martins norm-conserving pseudopotentials are used.
  4. Each nanotube has been generated by rolling up the graphene sheet with the lattice constant of 0.2456 nm.
  5. DOS is broadened by using the Gaussian-distribution function with the width of 0.02 eV.
  6. Energy is measured from the middle gap for semiconducting nanotubes.
  7. Energy is measured from the Fermi level for metallic (armchair) nanotubes.
  8. The LDA DOS for carbon nanostructual materials is known to have high accuracy as for the relative positions of peaks and peak shapes in its valence-band region, and also in the conduction-band region [see, for example, S. Saito and A. Oshiyama, Phys. Rev. B Vol.44 p.1532 (1991); N. Hamada, S. Saito, Y. MIyamoto, and A. Oshiyama, Japanese J. Appl. Phys. Vol.30 L 2036 (1991)]. On the other hand, the value of the fundamental gap of semiconductors and insulators is known to be underestimated in the LDA [see, T. Miyake and S. Saito, Phys. Rev. B Vol.68, 155424 (2003), T. Miyake and S. Saito, Phys. Rev. B Vol.72 073404 (2005)].

When you use one of or a part of the figures or tables linked from this page in your presentation, please refer to the following paper:

Y. Akai and S. Saito, Physica E, Vol.29, p.555 (2005)

where details of this work is explained.
When you publish your work where you used or compared your data with the figure or tables linked from this page, please refer to the above paper also.

Click the tube index (n,m) to get DOS figures and data files.
JPEG figures contain the DOS near the Fermi level only.
Data files contain all the valence-band region and the conduction-band region near the Fermi level.

Click the tube index (n,m) to get the DOS figures and data (txt)
(0,0) (1,0) (2,0) (3,0) (4,0) (5,0) (6,0) (7,0) (8,0) (9,0) (10,0) (11,0) (12,0) (13,0) (14,0) (15,0) (16,0) (17,0) (18,0) (19,0) (20,0) (21,0) (22,0) (23,0) (24,0) (25,0)
(1,1) (2,1) (3,1) (4,1) (5,1) (6,1) (7,1) (8,1) (9,1) (10,1) (11,1) (12,1) (13,1) (14,1) (15,1) (16,1) (17,1) (18,1) (19,1) (20,1) (21,1) (22,1) (23,1) (24,1) (25,1)
(2,2) (3,2) (4,2) (5,2) (6,2) (7,2) (8,2) (9,2) (10,2) (11,2) (12,2) (13,2) (14,2) (15,2) (16,2) (17,2) (18,2) (19,2) (20,2) (21,2) (22,2) (23,2) (24,2)
(3,3) (4,3) (5,3) (6,3) (7,3) (8,3) (9,3) (10,3) (11,3) (12,3) (13,3) (14,3) (15,3) (16,3) (17,3) (18,3) (19,3) (20,3) (21,3) (22,3) (23,3)
(4,4) (5,4) (6,4) (7,4) (8,4) (9,4) (10,4) (11,4) (12,4) (13,4) (14,4) (15,4) (16,4) (17,4) (18,4) (19,4) (20,4) (21,4) (22,4) (23,4)
(5,5) (6,5) (7,5) (8,5) (9,5) (10,5) (11,5) (12,5) (13,5) (14,5) (15,5) (16,5) (17,5) (18,5) (19,5) (20,5) (21,5) (22,5)
(6,6) (7,6) (8,6) (9,6) (10,6) (11,6) (12,6) (13,6) (14,6) (15,6) (16,6) (17,6) (18,6) (19,6) (20,6) (21,6)
(7,7) (8,7) (9,7) (10,7) (11,7) (12,7) (13,7) (14,7) (15,7) (16,7) (17,7) (18,7) (19,7) (20,7) (21,7)
(8,8) (9,8) (10,8) (11,8) (12,8) (13,8) (14,8) (15,8) (16,8) (17,8) (18,8) (19,8) (20,8)
(9,9) (10,9) (11,9) (12,9) (13,9) (14,9) (15,9) (16,9) (17,9) (18,9) (19,9)
(10,10) (11,10) (12,10) (13,10) (14,10) (15,10) (16,10) (17,10) (18,10) (19,10)
(11,11) (12,11) (13,11) (14,11) (15,11) (16,11) (17,11) (18,11)
(12,12) (13,12) (14,12) (15,12) (16,12) (17,12)
(13,13) (14,13) (15,13) (16,13)
(14,14) (15,14)
Copyright © 2006 Yoshio Akai and Susumu Saito. All rights reserved.