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The metal-insulator transition (MIT) of V6O11 is studied by means ofelectronic structure calculations using the augmented spherical wave method.The calculations are based on density functional theory and the local densityapproximation. Changes of the electronic structure at the MIT are discussed inrelation to the structural transformations occuring simultaneously. Theanalysis is based on a unified point of view of the crystal structures ofV6O11, VO2, and V2O3. This allows to group the electronic bands into statesbehaving similar to the dioxide or the sesquioxide. While the sesquioxide-likeV 3d_yz states show rather weak changes on entering the low-temperaturestructure, some of the dioxide-like V 3d_x^2-y^2 states display splittings andshifts similar to those known from VO2. The MIT of V6O11 arises as acombination of changes appearing in both of these compounds. Our results shednew light onto the role of particular electronic states for the MIT of V2O3.Comment: 7 pages, 6 figures, accepted by Europhys. Let

From VO 2 to V 2 O 3 : The metal-insulator transition of the Magnéli phase V 6 O 11

From VO ₂ to V ₂ O ₃ : The metal-insulator transition of the Magnéli phase V ₆ O ₁₁