Ab initio fermi surface calculation for charge-density wave instability in transition metal oxide bronzes

The electronic structure of the charge density wave (CDW) bronze (PO2)(4)(WO3)(2m), m = 4, is determined using ab initio density functional theory. The calculation shows that the Fermi surface (FS) consists in the superposition of three one-dimensional FS's associated with three types of chains...

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Bibliographic Details
Published inPhysical review letters Vol. 86; no. 22; p. 5100
Main Authors Sandre, E, Foury-Leylekian, P, Ravy, S, Pouget, J P
Format Journal Article
LanguageEnglish
Published United States 28.05.2001
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Summary:The electronic structure of the charge density wave (CDW) bronze (PO2)(4)(WO3)(2m), m = 4, is determined using ab initio density functional theory. The calculation shows that the Fermi surface (FS) consists in the superposition of three one-dimensional FS's associated with three types of chains. The q dependence of the electronic response function calculated from the electronic structure quantitatively accounts for the anisotropy of the fluctuations probed by x-ray diffuse scattering. The results validate the hidden nesting mechanism proposed for the CDW transitions in this series of bronzes.
ISSN:0031-9007
DOI:10.1103/PhysRevLett.86.5100