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

Phys Rev Lett. 2001 May 28;86(22):5100-3. doi: 10.1103/PhysRevLett.86.5100.

Abstract

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.