The Metal-Insulator Transition of the Magneli phase V_4O_7: Implications for V_2O_3

Details The Metal-Insulator Transition of the Magneli phase V_4O_7: Implications for V_2O_3 The Metal-Insulator Transition of the Magneli phase V_4O_7: Implications for V_2O_3

2003-09-21

arxiv.org/abs/cond-mat/0309483v1

Europhys. Lett. 64, 682-688 (2003)

Physics

Condensed Matter

7 pages, 3 figures, more information at http://www.physik.uni-augsburg.de/~eyert/

Scientific paper

10.1209/epl/i2003-00280-2

The metal-insulator transition (MIT) of the Magneli phase V_4O_7 is studied by means of electronic structure calculations using the augmented spherical wave method. The calculations are based on density functional theory and the local density approximation. Changes of the electronic structure at the MIT are discussed in relation to the structural transformations occuring simultaneously. The analysis is based on a unified point of view of the crystal structures of all Magneli phase compounds V_nO_2n-1 (3 =< n =< 9) as well as of VO_2 and V_2O_3. This allows to group the electronic bands into states behaving similar to the dioxide or the sesquioxide. In addition, the relationship between the structural and electronic properties near the MIT of these oxides can be studied on an equal footing. For V_4O_7, a strong influence of metal-metal bonding across octahedral faces is found for states both parallel and perpendicular to the hexagonal c_hex axis of V_2O_3. Furthermore, the structural changes at the MIT cause localization of those states, which mediate in-plane metal-metal bonding via octahedral edges. This band narrowing opens the way to an increased influence of electronic correlations, which are regarded as playing a key role for the MIT of V_2O_3.

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