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The problem of the ...
The problem of the detaching shell in the shell model potential for oxides
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- Wojcik, MC (författare)
- Uppsala universitet
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- Hermansson, K (författare)
- Uppsala universitet
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(creator_code:org_t)
- ELSEVIER SCIENCE BV, 1998
- 1998
- Engelska.
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Ingår i: CHEMICAL PHYSICS LETTERS. - : ELSEVIER SCIENCE BV. - 0009-2614. ; 289:1-2, s. 211-218
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- 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
Nyckelord
- AB-INITIO DETERMINATION; INTER-IONIC POTENTIALS; BORN-MAYER POTENTIALS; INTERATOMIC POTENTIALS; ALKALI-HALIDES; DEFECT ENERGIES; POINT-DEFECT; SIMULATION; PARAMETERS; OXIDATION
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