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The problem of the detaching shell in the shell model potential for oxides
Uppsala University.
Uppsala University.
1998 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 289, no 1-2, 211-218 p.Article in journal (Other scientific) Published
Abstract [en]

Many sets of shell model parameters for oxides suffer from the defect that when the anion-cation pair is not restrained by the normal lattice forces, the ions collapse into each other. This can degrade their usefulness in the study of, for example, solid

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1998. Vol. 289, no 1-2, 211-218 p.
Keyword [en]
AB-INITIO DETERMINATION; INTER-IONIC POTENTIALS; BORN-MAYER POTENTIALS; INTERATOMIC POTENTIALS; ALKALI-HALIDES; DEFECT ENERGIES; POINT-DEFECT; SIMULATION; PARAMETERS; OXIDATION
Identifiers
URN: urn:nbn:se:uu:diva-84690OAI: oai:DiVA.org:uu-84690DiVA: diva2:112598
Note
Addresses: Wojcik MC, Univ Uppsala, Angstrom Lab, Box 538, S-75121 Uppsala, Sweden. Univ Uppsala, Angstrom Lab, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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