Competing Ground States of the New Class of Halogen-Bridged Metal Complexes

TL;DR

This paper investigates the ground-state properties of halogen-bridged binuclear metal chain complexes using a theoretical model, revealing competing charge-density-wave states influenced by electron interactions and doping.

Contribution

It introduces a systematic derivation of density-wave solutions and maps the phase diagram, demonstrating competition between charge-density-wave states in these complexes.

Findings

Demonstrates competition between two charge-density-wave states.

Provides a phase diagram as a function of electron correlations and doping.

Validates experimental observations of charge-density-wave competition.

Abstract

Based on a symmetry argument, we study the ground-state properties of halogen-bridged binuclear metal chain complexes. We systematically derive commensurate density-wave solutions from a relevant two-band Peierls-Hubbard model and numerically draw the the ground-state phase diagram as a function of electron-electron correlations, electron-phonon interactions, and doping concentration within the Hartree-Fock approximation. The competition between two types of charge-density-wave states, which has recently been reported experimentally, is indeed demonstrated.