Origin of the Metal-to-Insulator Transition in H(0.33)MoO(3)

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

doi:10.1021/ic9705296

Origin of the Metal-to-Insulator Transition in H(0.33)MoO(3)

Inorg Chem. 1997 Oct 8;36(21):4627-4632. doi: 10.1021/ic9705296.

Authors

Roger Rousseau¹, Enric Canadell, Pere Alemany, Donald H. Galván, Roald Hoffmann

Affiliation

¹ Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193 Bellaterra, Spain, Departament de Química-Física, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain, Instituto de Física de la UNAM, Laboratorio de Ensenada, Ensenada, Baja California, Mexico, and Department of Chemistry and Materials Science Center, Cornell University, Ithaca, New York 14853-1301.

PMID: 11670137
DOI: 10.1021/ic9705296

Abstract

The electronic structure of the double octahedral layers present in H(0.33)MoO(3) 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 t(2g)-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 H(0.33)MoO(3) 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.