2004/09/30 by Frank Lechermann, Silke Biermann, Antoine Georges · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Charge (physics) #Condensed matter physics #Density functional theory #Electric field #Electrical resistivity and conductivity #Electronic and Structural Properties of Oxides #Insulator (electricity) #Magnetic and transport properties of perovskites and related materials #Metal–insulator transition #Phase transition #Physics #Quantum mechanics #Redistribution (election) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.94.166402
published as Phys. Rev. Lett. 94, 166402 (2005) · improved discussion, new figure, added references
arxiv created 2004/12/14 · openalex publication_date 2005/04/29 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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 A(1g) band in favor of the narrower E(g) 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.