19 research outputs found
Characterization of halogen-bridged binuclear metal complexes as hybridized two-band materials
We 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.