TITLE

On the scattered-wave X alpha calculation of potential energy surfaces for transition metal impurities in ionic lattices. Mn2+ and Cu+ in NaF

AUTHOR(S)
Till, Stephen J.; Parsons, Ian W.; Huke, Jeremy P.
PUB. DATE
September 1991
SOURCE
Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3596
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Cu+ and Mn2+ impurities in NaF are studied within the perturbed cluster approximation. The MTXα method is used to compute potential energy curves for the a1g vibrational modes of CuF5-6 and MnF4-6 clusters embedded in the host. The clusters are stabilized by an electrostatic lattice potential evaluated analytically from Slater orbital (SO) approximations to the true lattice ion wave functions. This approach is superior to the common Watson Sphere model for the cluster environment, but gives unsatisfactory muffin-tin total energy curves. To remedy this, the implementation and evaluation of non-muffin-tin corrected total energies for embedded clusters is described and shown to give improved results. Further refinements to the model are discussed.
ACCESSION #
7646675

 

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