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 Pt_2(CH_3CS_2)_4I and (NH_4)_4[Pt_2(P_2O_5H_2)_4I]2H_2O are supported and further tuning of their electronic states is predicted.

5 pages, 3 figures embedded, to be published in J. Phys. Soc. Jpn. Vol.70, No.5 (2001)