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Simulation of ionic surfaces from an absolutely convergent solution of the Madelung problem [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 1995.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
12 pages : digital, PDF file
Additional Creators
Argonne National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The classic Madelung problem is cast into an absolutely convergent form that is readily evaluated by direct lattice summation, revealing a net r{sup −5} range of the net Coulomb potential in ionic crystals and liquids. The realization that Coulomb interactions in condensed systems can actually be rather short ranged (provided the system is overall neutral) leads to the prediction, verified by computer simulations for rocksalt-structure surfaces, that all surfaces in predominantly ionic crystals should be fundamentally reconstructed. The work also provides a conceptual framework for the theoretical treatment of polar surfaces, as demonstrated for the case of the (111) surfaces of NaCl and MgO.
Report Numbers
E 1.99:anl/msd/cp--86064
E 1.99: conf-9502105--1
conf-9502105--1
anl/msd/cp--86064
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Note
Published through SciTech Connect.
04/01/1995.
"anl/msd/cp--86064"
" conf-9502105--1"
"DE95013389"
International workshop on computer simulation in condensed matter physics, Athens, GA (United States), 20-24 Feb 1995.
Wolf, D.
Funding Information
W-31-109-ENG-38
View MARC record | catkey: 14452080