Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS$_3$

Details Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS$_3$ Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS$_3$

2004-09-17

arxiv.org/abs/cond-mat/0409463v2

Phys. Rev. Lett. 94, 166402 (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

improved discussion, new figure, added references

Scientific paper

10.1103/PhysRevLett.94.166402

The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS$_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a strong charge redistribution, which lowers the occupancy of the broader \a1g band in favor of the narrower $E_g$ bands. This resolves several discrepancies between band theory and the experimental findings, such as the observed value of the charge-density wave ordering vector associated with the MIT, and the presence of local moments in the metallic phase.

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