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Cooperative Jahn‐Teller Orbital Ordering in KCuF 3 and K 2 CuF 4 Crystals
Author(s) -
Nikiforov A. E.,
Shashkin S. Yu.,
Levitan M. L.,
Agamalyan T. H.
Publication year - 1983
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.2221180149
Subject(s) - jahn–teller effect , crystal (programming language) , crystal structure , condensed matter physics , chemistry , coupling (piping) , non bonding orbital , connection (principal bundle) , molecular orbital , physics , crystallography , materials science , geometry , quantum mechanics , molecule , mathematics , computer science , metallurgy , programming language , ion
Two mechanisms of Cu 2+ orbital ordering in KCuF 3 and K 2 CuF 4 are considered: the Jahn‐Teller and the exchange mechanisms with account of the crystal elastic energy. The Jahn‐Teller coupling constants and exchange parameters necessary for the evaluation of angles characterizing the orbital and crystal structures of crystals are estimated. It is shown that the exchange mechanism alone cannot explain the experimentally observed values of orbital structure angles. Within the frames of the Jahn‐Teller mechanism both, orbital and magnetic structures of KCuF 3 and K 2 CuF 4 are explained and the connection between the orbital structure angles of these crystals is established and also a qualitative explanation of the orbital structure angle values experimentally observed in MnF 3 and KCrF 3 is given.