2000/01/14 by Yu. D. Panov, Panov, Yu. D., A. S. Moskvin +1
Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0001213
21 pages, incl. 4 tables and 6 figures, elsart
arxiv created 2000/01/14 · openalex publication_date 2000/01/14 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a partial account of the electron correlations within atomic clusters in solids. In a framework of this model a correlated state of two-electron molecular configuration is described by a set of symmetrized shell shifts qγsimilarly to the well known shell model developed for a description of the lattice dynamics. A set of qγ-shifts are found after minimization of the energy functional. We present a number of the novel unconventional effects including: i) a correlational mechanism of the local pairing; ii) a correlational (pseudo) Jahn-Teller effect provided by a joint account of the electron shell shifts and conventional nuclear displacements; iii) an appearance of the chiral correlational states. The model allows an introduction of the pseudo-spin formalism and effective "spin-Hamiltonian" for a description of the short- and long-range ordering of non-rigid atomic backgrounds in crystals. Finally, the model can be readily built in the conventional band schemes.