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 journalArticle

23 Citations (Scopus)

Abstract

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
Volume36
Issue number21
Publication statusPublished - 1997

Fingerprint

Fermi surface
Electron transitions
Fermi surfaces
Metals
insulators
Order disorder transitions
Band structure
metals
Electronic structure
Protons
disorders
anomalies
electronic structure
electrical resistivity
protons
electronics

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Rousseau, R., Canadell, E., Alemany, P., Galván, D. H., & Hoffmann, R. (1997). Origin of the Metal-to-Insulator Transition in H0.33MoO3 Inorganic Chemistry, 36(21), 4627-4632.

Origin of the Metal-to-Insulator Transition in H0.33MoO3 . / Rousseau, Roger; Canadell, Enric; Alemany, Pere; Galván, Donald H.; Hoffmann, Roald.

In: Inorganic Chemistry, Vol. 36, No. 21, 1997, p. 4627-4632.

Research output: Contribution to journalArticle

Rousseau, R, Canadell, E, Alemany, P, Galván, DH & Hoffmann, R 1997, 'Origin of the Metal-to-Insulator Transition in H0.33MoO3 ', Inorganic Chemistry, vol. 36, no. 21, pp. 4627-4632.
Rousseau R, Canadell E, Alemany P, Galván DH, Hoffmann R. Origin of the Metal-to-Insulator Transition in H0.33MoO3 Inorganic Chemistry. 1997;36(21):4627-4632.
Rousseau, Roger ; Canadell, Enric ; Alemany, Pere ; Galván, Donald H. ; Hoffmann, Roald. / Origin of the Metal-to-Insulator Transition in H0.33MoO3 In: Inorganic Chemistry. 1997 ; Vol. 36, No. 21. pp. 4627-4632.
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