Ground-state properties of a Peierls-Hubbard triangular prism

Abstract

Motivated by recent chemical attempts at assembling halogen-bridged transition-metal complexes within a nanotube, we model and characterize a platinum-halide triangular prism in terms of a Peierls-Hubbard Hamiltonian. Based on a group-theoretical argument, we reveal a variety of valence arrangements, including heterogeneous or partially metallic charge-density-wave states. Quantum and thermal phase competitions are numerically demonstrated with particular emphasis on novel insulator-to-metal and insulator-to-insulator transitions under doping, the former of which is of the first order, while the latter of which is of the second order.