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- W2143451531 abstract "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. Klimkāns, 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 Tc superconductivity (SC). λ and Δ can be determined quite accurately in quantum mechanical calculations involving only one and two monomers, respectively." @default.
- W2143451531 created "2016-06-24" @default.
- W2143451531 creator A5044328372 @default.
- W2143451531 date "2006-07-01" @default.
- W2143451531 modified "2023-09-23" @default.
- W2143451531 title "Localization of electrons and excitations" @default.
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- W2143451531 doi "https://doi.org/10.1016/j.chemphys.2006.02.025" @default.
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