Special Section on Carbon Nanotubes

Linear augmented cylindrical wave method and its applications to nanotubes electronic structure

[+] Author Affiliations
Pavel N. D'yachkov, Dmitriy V. Makaev

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, Moscow 119991 Russia

J. Nanophoton. 4(1), 041680 (May 6, 2010). doi:10.1117/1.3436604
History: Received November 27, 2009; Revised April 21, 2010; Accepted April 21, 2010; May 6, 2010; Online May 06, 2010
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Abstract

A linear augmented cylindrical wave method for calculating an electronic structure of the single-wall, double-wall, and embedded nanotubes is developed. The approximations are made in the sense of muffin-tin potentials and local-density-functional theory only. The method is implemented as a program package and applied to determine the total band structures and densities of states of the chiral and achiral, semiconducting and metallic both pure and copper intercalated tubules. The effect of As impurities on the electronic structure of the BN nanotubes demonstrates application of method to the non-carbon nanotubes.

© 2010 Society of Photo-Optical Instrumentation Engineers

Citation

Pavel N. D'yachkov and Dmitriy V. Makaev
"Linear augmented cylindrical wave method and its applications to nanotubes electronic structure", J. Nanophoton. 4(1), 041680 (May 6, 2010). ; http://dx.doi.org/10.1117/1.3436604


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