The Metal-Insulator Transition of NbO2: an Embedded Peierls Instability

Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are correctly described within density functional theory and the local density approximation. Metallic conductivity is carried to equal amounts by metal t_{2g} orbitals, which fall into the one-dimensional d_parallel band and the isotropically dispersing e_{g}^{pi} bands. Hybridization of both types of bands is almost negligible outside narrow rods along the line X--R. In the low-temperature phase splitting of the d_parallel band due to metal-metal dimerization as well as upshift of the e_{g}^{pi} bands due to increased p-d overlap 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 the d_parallel band in an embedding background of e_{g}^{pi} electrons. This basic mechanism should also apply to VO2, where, however, electronic correlations are expected to play a greater role due to stronger localization of the 3d electrons.Comment: 4 pages, revtex, 6 eps figures, additional material avalable at http://www.physik.uni-augsburg.de/~eyert

Fermi surface of MoO2 studied by angle-resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations

A comprehensive study of the electronic properties of monoclinic MoO2 from both an experimental and a theoretical point of view is presented. We focus on the investigation of the Fermi body and the band structure using angle resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations. For the latter, the new full-potential augmented spherical wave (ASW) method has been applied. Very good agreement between the experimental and theoretical results is found. In particular, all Fermi surface sheets are correctly identified by all three approaches. Previous controversies concerning additional hole-like surfaces centered around the Z- and B-point could be resolved; these surfaces were an artefact of the atomic-sphere approximation used in the old calculations. Our results underline the importance of electronic structure calculations for the understanding of MoO2 and the neighbouring rutile-type early transition-metal dioxides. This includes the low-temperature insulating phases of VO2 and NbO2, which have crystal structures very similar to that of molybdenum dioxide and display the well-known prominent metal-insulator transitions.Comment: 17 pages, 21 figures, more information at http://www.physik.uni-augsburg.de/~eyert