Origin of the Metal-to-Insulator Transition in H0.33MoO3

Roger Rousseau, Enric Canadell, Pere Alemany, Donald H. Galván, Roald Hoffmann

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


The electronic structure of the double octahedral layers present in H0.33MoO3 has been studied. It is shown that, depending on structural details, three bands, two of them having a two-dimensional character and one having a one-dimensional character, can be in competition at the bottom of the t2g-block band structure. Both qualitative arguments and detailed computations show that the Fermi surface of the double octahedral layers has a two-dimensional character and does not exhibit nesting vectors. Consequently, the metal-to-insulator transition exhibited by H0.33MoO3 cannot be a Fermi surface driven electronic instability, as recently proposed. An order-disorder transition of the protons is suggested as a more likely origin of this resistivity anomaly.

Original languageEnglish
Pages (from-to)4627-4632
Number of pages6
JournalInorganic Chemistry
Issue number21
Publication statusPublished - 1997

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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