To clarify the origin of a charge-density wave (CDW) phase in 1T-TiSe2, we study the ground-state property of a half-filled two-band Hubbard model in a triangular lattice including electron-phonon interaction. By using the variational Monte Carlo method, the electronic and lattice degrees of freedom are both treated quantum mechanically on an equal footing beyond the mean-field approximation. We find that the cooperation between Coulomb interaction and electron-phonon interaction is essential to induce the CDW phase. We show that the "pure" exciton condensation without lattice distortion is difficult to realize under the poor nesting condition of the underlying Fermi surface. Furthermore, by systematically calculating the momentum-resolved hybridization between the two bands, we examine the character of electron-hole pairing from the viewpoint of BCS-BEC crossover within the CDW phase and find that the strong-coupling BEC-like pairing dominates. We therefore propose that the CDW phase observed in 1T-TiSe2 originates from a BEC-like electron-hole pairing.
|Physical Review B - Condensed Matter and Materials Physics
|Published - 2015 5月 26
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