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

Judith Moosburger-Will, Jörg Kündel, Matthias Klemm, Siegfried Horn, Philip Hofmann, Udo Schwingenschloegl, Volker Eyert*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

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 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 MoO2 and the neighboring 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.

Original languageEnglish (US)
Article number115113
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number11
DOIs
StatePublished - Mar 3 2009

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Fermi surface of MoO2 studied by angle-resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations'. Together they form a unique fingerprint.

Cite this