19 research outputs found
Characterization of halogen-bridged binuclear metal complexes as hybridized two-band materials
Full text linkWe study the electronic structure of halogen-bridged binuclear metal (MMX)
complexes with a two-band Peierls-Hubbard model. Based on a symmetry argument,
various density-wave states are derived and characterized. The ground-state
phase diagram is drawn within the Hartree-Fock approximation, while the thermal
behavior is investigated using a quantum Monte Carlo method. All the
calculations conclude that a typical MMX compound Pt_2(CH_3CS_2)_4I should
indeed be regarded as a d-p-hybridized two-band material, where the oxidation
of the halogen ions must be observed even in the ground state, whereas another
MMX family (NH_4)_4[Pt_2(P_2O_5H_2)_4X] may be treated as single-band
materials.Comment: 16 pages, 11 figures embedded, to be published in Phys. Rev.
Double-exchange and vibronic coupling in mixed-valence systems. Electronic structure of (Fe4S4)3+ clusters in high-potential iron protein and related models
No full textDouble exchange and vibronic coupling in mixed-valence systems. Origin of the broken-symmetry ground state of (Fe3S4)0 cores in proteins and models
No full textDouble exchange and vibronic coupling in mixed-valence systems. Electronic sturucture of exchange-coupled siroheme-(Fe4S4)2+ chromophore in oxidized E. Coli sulfite reductase
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Possible nonlinear excitations in quasi-one-dimensional halogen-bridged binuclear metal complexes
No full textAn experimental study of self-focusing and self-defocusing of a TEA CO2 laser pulse in CDF3
No full textInvestigation by EPR and ENDOR spectroscopy of the novel 4Fe ferredoxin fromPyrococcus furiosus
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