1 May 2010 Linear augmented cylindrical wave method and its applications to nanotubes electronic structure
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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.
Pavel N. D'yachkov, Dmitriy Makaev, "Linear augmented cylindrical wave method and its applications to nanotubes electronic structure," Journal of Nanophotonics 4(1), 041680 (1 May 2010). https://doi.org/10.1117/1.3436604 . Submission:
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