Origin of the Metal-to-Insulator Transition in H 0.33 MoO 3
1997; American Chemical Society; Volume: 36; Issue: 21 Linguagem: Inglês
10.1021/ic9705296
ISSN1520-510X
AutoresRoger Rousseau, Enric Cañadell, Pere Alemany, D. H. Galván, Roald Hoffmann,
Tópico(s)Magnetic and transport properties of perovskites and related materials
ResumoThe 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.
Referência(s)