Title Ab initio approach to superexchange interactions in alkali doped fullerides $AC_{60}$ Author Nikolaev, A.V. Michel, K.H. Faculty/Department Faculty of Sciences. Physics Publication type conferenceObject Publication 2004 New York , 2004 Subject Physics Source (journal) AIP conference proceedings / American Institute of Physics. - New York Source (book) 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA Volume/pages 723(2004) , p. 393-396 ISBN 0-7354-0204-3 ISI 000224699400085 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000224699400085&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000224699400085&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000224699400085&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle