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. 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.
Sandre
E
E
Laboratoire de Physique des Solides (UMR 8502), Université Paris-Sud, Bâtiment 510, 91405 Orsay CEDEX, France.
Foury-Leylekian
P
P
Ravy
S
S
Pouget
J P
JP