Fermi surface ofMoO2studied by angle-resolved photoemission spectroscopy, de Haas–van Alphen measurements, and electronic structure calculations

A comprehensive study of the electronic properties of monoclinic ${\text{MoO}}_2$ 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 full-potential augmented spherical wave 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 holelike surfaces centered around the $Z$ and $B$ points could be resolved; these surfaces were artifacts of the atomic-sphere approximation used in the old calculations. Our results underline the importance of electronic structure calculations for the understanding of ${\text{MoO}}_2$ and the neighboring rutile-type early transition-metal dioxides. This includes the low-temperature insulating phases of ${\text{VO}}_2$ and ${\text{NbO}}_2$, which have crystal structures very similar to that of molybdenum dioxide and display the well-known prominent metal-insulator transitions.