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A Crystal Orbital (CO) Model for Low‐Dimensional Segregated Donor and Acceptor Stacks
Author(s) -
Böhm M. C.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221250136
Subject(s) - acceptor , crystal (programming language) , field (mathematics) , grand canonical ensemble , mean field theory , atomic orbital , physics , chemistry , computational chemistry , condensed matter physics , mathematics , quantum mechanics , pure mathematics , computer science , statistics , monte carlo method , programming language , electron
A crystal orbital (CO) model for low‐dimensional segregated donor (D) and acceptor (A) systems is developed. The approach can be traced back to two one‐dimensional (1D) tight‐binding calculations for “reference stacks” in the D and A manifolds that are coupled to the electrostatic fields created by the neighbouring 1D backbones. The Hartree‐Fock (HF) operators in the self‐consistent‐field (SCF) approximation are defined by using the grand canonical (GC) averaging procedure. This ensemble averaging allows for a straightforward determination of the mean‐field operators for fractional occupation schemes within the two 1D stacks.