Importance of Interorbital Charge Transfers for the Metal-to-Insulator Transition of BaVS3
Abstract
The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS3 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 Eg bands and thereby substantially modifies the Fermi surface. 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.
- Publication:
-
Physical Review Letters
- Pub Date:
- April 2005
- DOI:
- 10.1103/PhysRevLett.94.166402
- arXiv:
- arXiv:cond-mat/0409463
- Bibcode:
- 2005PhRvL..94p6402L
- Keywords:
-
- 71.30.+h;
- 71.10.Fd;
- 71.15.Mb;
- 75.30.Cr;
- Metal-insulator transitions and other electronic transitions;
- Lattice fermion models;
- Density functional theory local density approximation gradient and other corrections;
- Saturation moments and magnetic susceptibilities;
- Condensed Matter - Strongly Correlated Electrons;
- Condensed Matter - Materials Science
- E-Print:
- improved discussion, new figure, added references