Investigation in the L.C.A.O.-M.O. Framework of the overlap and covalency contribution to the zero field splitting of S state ions |
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Authors: | A Lebl JJ Rousseau JC Fayet |
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Institution: | Laboratoire de spectroscopie de Solide (E.R.A. No. 682), Faculté des Sciences du Mans, 72017, Le Mans Cedex, France |
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Abstract: | Using the L.C.A.O.-M.O. scheme, we review the different stages of the calculation of the overlap and covalency contribution to the zero-field splitting of 6S state ions. We calculate general molecular integrals involved in the non-local spin-spin contribution and derive analytic functions of the metal-ligand distance to fit numerical results of integral calculations for Mn2+---F?, Mn2+---O2?, Fe3+---F?and Fe3+---O2? bonds. We use these results to calculate the zero-field splitting of Mn2+ and Fe3+ ions at Ca2+ or Zn2+ crystal sites of tetragonal or trigonal symmetry in diamagnetic host lattices (RbCaF3 and KZnF3). |
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