of Ionic Crystals by the Self-Consistent-Field Scattered-Wave X
Method within the Framework of the Molecular Cluster Model
V. I. Polyakov and E. N. Anisochkina
Saratov State University, ul. Universitetskaya 42, Saratov, 410601 Russia
Received January 10, 1996
Abstract—Potential shifts induced by the Madelung potential in various molecular cluster regions were calcu-
lated using the muffin-tin approximation. Nickel and zinc oxides were used as examples to consider interrela-
tion between the Watson-sphere and potential-shift approaches to including boundary conditions in cluster cal-
culations of perfect and defect structures of ionic crystals by the self-consistent-field scattered-wave X
method.
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