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

Antoine Georges; Frank Lechermann; Silke Biermann

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Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS₃

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arxiv cond-mat/0409463 v2 pith:UNUPA5CW submitted 2004-09-17 cond-mat.str-el cond-mat.mtrl-sci

Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS₃

Frank Lechermann , Silke Biermann , Antoine Georges This is my paper

classification cond-mat.str-el cond-mat.mtrl-sci

keywords theorybandbavschargemetal-to-insulatortransitionassociatedbands

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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.

Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS₃

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