Quantum and Thermal Phase Transitions of Halogen-Bridged Binuclear Transition-Metal Complexes
Abstract
Aiming to settle the controversial observations for halogen-bridged binuclear transition-metal (MMX) complexes, finite-temperature Hartree-Fock calculations are performed for a relevant two-band Peierls-Hubbard model. Thermal, as well as quantum, phase transitions are investigated with particular emphasis on the competition between electron itinerancy, electron-phonon interaction and electron-electron correlation. Recently observed distinct thermal behaviors of two typical MMX compounds Pt2(CH3CS2)4I and (NH4)4[Pt2(P2O5H2)4I]2H2O are supported and further tuning of their electronic states is predicted.
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