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Augmented cylindrical wave method in the theory of electronic structure of quantum nanowires
Author(s) -
D'yachkov Pavel N.,
Kepp Oleg M.,
Nikolaev Alexander V.
Publication year - 1998
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19981360106
Subject(s) - hamiltonian (control theory) , nanowire , wave function , spheres , condensed matter physics , electron , cylinder , hamiltonian matrix , electronic structure , physics , electronic band structure , materials science , quantum mechanics , molecular physics , classical mechanics , eigenvalues and eigenvectors , geometry , mathematics , mathematical optimization , symmetric matrix , astronomy
A computational method for the band structure of nanowires having approximately cylindrical symmetry is developed. The effective one‐electron potential is supposed to have spherical symmetry in the region of the atomic centres and is assumed to be constant in the interstitial region. The corresponding electronic density is supposed to be localised inside the region of cylindrical shape. The base wave functions are obtained by sewing together solutions of the Schrödinger equation for an electron in the empty cylinder (cylindrical waves) with spherically symmetrical solutions for the muffin‐tin spheres. Under the condition of the continuity of the base functions and their first derivatives overlap integrals and Hamiltonian matrix elements are obtained. Dispersion curves and electronic densities of states for chains of transition metals and those of nanowires from metals from K to Zn are calculated.