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A comprehensive study of the electronic properties of monoclinic MoO2 fromboth an experimental and a theoretical point of view is presented. We focus onthe investigation of the Fermi body and the band structure using angle resolvedphotoemission spectroscopy, de Haas-van Alphen measurements, and electronicstructure calculations. For the latter, the new full-potential augmentedspherical wave (ASW) method has been applied. Very good agreement between theexperimental and theoretical results is found. In particular, all Fermi surfacesheets are correctly identified by all three approaches. Previous controversiesconcerning additional hole-like surfaces centered around the Z- and B-pointcould be resolved; these surfaces were an artefact of the atomic-sphereapproximation used in the old calculations. Our results underline theimportance of electronic structure calculations for the understanding of MoO2and the neighbouring rutile-type early transition-metal dioxides. This includesthe low-temperature insulating phases of VO2 and NbO2, which have crystalstructures very similar to that of molybdenum dioxide and display thewell-known prominent metal-insulator transitions.

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