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Updated: Feb 8, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Strong Coupling Nature of the Excitonic Insulator State in Ta_{2}NiSe_{5}
Koudai Sugimoto1, Satoshi Nishimoto2,3, Tatsuya Kaneko4
1Center for Frontier Science, Chiba University, Chiba 263-8522, Japan.
Abstract:
We analyze the measured optical conductivity spectra using the density-functional-theory-based electronic structure calculation and density-matrix renormalization group calculation of an effective model. We show that, in contrast to a conventional description, the Bose-Einstein condensation of preformed excitons occurs in Ta_{2}NiSe_{5}, despite the fact that a noninteracting band structure is a band-overlap semimetal rather than a small band-gap semiconductor. The system above the transition temperature is therefore not a semimetal but rather a state of preformed excitons with a finite band gap. A novel insulator state caused by the strong electron-hole attraction is thus established in a real material.
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