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AbstractAbstract
[en] Electrons, electron holes, or excitations in finite or infinite 'multimer systems' may be localized or delocalized. In the theory of Hush, localization depends on the ratio Δ/λ (Δ/2 = coupling; λ reorganization energy). The latter theory has been extended to the infinite system [S. Larsson, A. Klimkans, Mol. Cryst. Liq. Cryst. 355 (2000) 217]. The metal/insulator transition often takes place abruptly as a function of Δ/λ. It is argued that localization in a system with un-filled bands cannot be determined on the basis of Mott-Hubbard U alone, but depends on the number of accessible valence states, reorganization energy λ and coupling Δ (=2t). In fact U = 0 does not necessarily imply delocalization. The analysis here shows that there are many different situations for an insulator to metal transition. Charge transfer in doped NiO is characterized by Ni2+ - Ni3+ exchange while charge transfer in pure NiO is characterized by a disproportionation 2Ni2+→ Ni+ + Ni3+. In spite of the great differences between these two cases, U has been applied without discrimination to both. The relevant localization parameters appear to be Δ and λ in the first case, with only two oxidation states, and U, Δ and λ in the second case with three oxidation states. The analysis is extended to insulator-metal transitions, giant magnetic resistance (GMR) and high T c superconductivity (SC). λ and Δ can be determined quite accurately in quantum mechanical calculations involving only one and two monomers, respectively
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S0301-0104(06)00134-0; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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CHALCOGENIDES, CHARGED PARTICLES, CHEMICAL REACTIONS, ELECTRIC CONDUCTIVITY, ELECTRICAL PROPERTIES, ELEMENTARY PARTICLES, ENERGY-LEVEL TRANSITIONS, FERMIONS, INTERACTIONS, IONS, LEPTONS, MATERIALS, MECHANICS, NICKEL COMPOUNDS, OXIDES, OXYGEN COMPOUNDS, PHYSICAL PROPERTIES, TRANSITION ELEMENT COMPOUNDS
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