Orthorhombic-to-Monoclinic Phase Transition of Ta2NiSe5 Induced by the Bose-Einstein Condensation of Excitons

TL;DR

This paper investigates the phase transition in Ta2NiSe5, showing that Bose-Einstein condensation of excitons causes structural change, with theoretical spectra matching experimental observations.

Contribution

It introduces a mean-field analysis of a three-chain Hubbard model demonstrating excitonic condensation as the driver of the phase transition.

Findings

Bose-Einstein condensation induces phonon instability.

Calculated spectra match ARPES experimental data.

Structural transition linked to excitonic effects.

Abstract

Using the band structure calculation and mean-field analysis of the derived three-chain Hubbard model with phonon degrees of freedom, we discuss the origin of the orthorhombic-to-monoclinic phase transition of the layered chalcogenide Ta$_2$NiSe$_5$. We show that the Bose-Einstein condensation of excitonic electron-hole pairs cooperatively induces the instability of the phonon mode at momentum $q\rightarrow 0$ in the quasi-one-dimensional Ta-NiSe-Ta chain, resulting in the structural phase transition of the system. The calculated single-particle spectra reproduce the deformation of the band structure observed in the angle-resolved photoemission spectroscopy experiment.