Linear augmented cylindrical wave Green’s function method for electronic structure of nanotubes with substitutional impurities

Linear augmented cylindrical wave method for electronic structure of perfect and impurity single-wall, double-wall, and embedded carbon nanotubes

“…The impurities are described by the singlesite perturbed muffin-tin potentials in otherwise perfect nanotubes with the rotational and helical symmetries. Due to the account of these symmetry properties, the method developed is applicable to any tubule including the chiral ones with point defects independent of the number of atoms in translational unit cell of the host systems [4]. We have determined the local densities of states of the boron and nitrogen impurities in the metallic, semimetallic, and semiconducting tubules.…”

“…Theoretical studies of the nanotubes electronic structure have received much attention since 1992, when the first calculations for the band structures of the single-wall nanotubes (SWNTs) were done using the linear combination of atomic orbitals (LCAOs) -electronic technique. We develop a new quantum-mechanical method for calculating the electronic structure of the single-wall, doublewall, and embedded nanotubes both perfect and having impurities [1][2][3][4]. This is the linear augmented cylindrical wave (LACW) method.…”

Simulation of electromagnetic properties in carbon nanotubes and graphene-based nanostructures

“…Parametrical numerical simulations of conductivity have been carried out for zig-zag ðm; 0Þ, armchair ðm; mÞ, and chiral ðm; nÞ CNTs, 13,14 where the sensitivity of conductivity to the local electronic DOS in CNTs with local impurities (N and B atoms) have been demonstrated. Parametrical numerical simulations of conductivity have been carried out for zig-zag ðm; 0Þ, armchair ðm; mÞ, and chiral ðm; nÞ CNTs, 13,14 where the sensitivity of conductivity to the local electronic DOS in CNTs with local impurities (N and B atoms) have been demonstrated.…”

Spin-Orbit Gaps in Armchair Nanotubes Calculated Using the Linear Augmented Cylindrical Wave Method

“…The sum H 0 = p 2 /(2m) + V is the nonrelativistic Hamiltonian which was previously used for the LACW band structure studies [18][19][20][21][22][23]. The third term of the Hamiltonian (1) is the familiar spin-orbit coupling term, which may split the degenerate levels and cause mixing of levels thus altering the band picture.…”