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Results of first principles augmented spherical wave electronic structurecalculations for niobium dioxide are presented. Both metallic rutile andinsulating low-temperature NbO2, which crystallizes in a distorted rutilestructure, are correctly described within density functional theory and thelocal density approximation. Metallic conductivity is carried to equal amountsby metal t_{2g} orbitals, which fall into the one-dimensional d_parallel bandand the isotropically dispersing e_{g}^{pi} bands. Hybridization of both typesof bands is almost negligible outside narrow rods along the line X--R. In thelow-temperature phase splitting of the d_parallel band due to metal-metaldimerization as well as upshift of the e_{g}^{pi} bands due to increased p-doverlap remove the Fermi surface and open an optical band gap of about 0.1 eV.The metal-insulator transition arises as a Peierls instability of thed_parallel band in an embedding background of e_{g}^{pi} electrons. This basicmechanism should also apply to VO2, where, however, electronic correlations areexpected to play a greater role due to stronger localization of the 3delectrons.

The metal-insulator transition of NbO 2 : An embedded Peierls instability

The metal-insulator transition of NbO ₂ : An embedded Peierls instability