Premium
Theoretical analysis of the charge‐ordered state in a quasi‐one‐dimensional and a finite cyclic system with the Ab‐initio LCAO‐MO method
Author(s) -
Ionov S. P.,
Amelin I. I.,
Lubimov V. S.,
Ionova G. V.,
Makarov E. F.
Publication year - 1976
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.2220770204
Subject(s) - linear combination of atomic orbitals , ab initio , degeneracy (biology) , charge (physics) , electronic correlation , condensed matter physics , physics , electron , quantum mechanics , computational chemistry , materials science , chemistry , molecular physics , atomic orbital , bioinformatics , biology
Abstract A calculation is made of finite cyclic systems, imitating infinite quasi‐one‐dimensional chains using the LCAO‐MO method. Electron correlation is taken into account by artificially reducing the degeneracy, this is equivalent to the introduction of an ordering parameter on atomic centres or chemical bonds. The mutual of the charge‐ordered and Peierls states is investigated. Especial attention is paid to systems with electron attraction on an atomic centre.