title: Origin of the incommensurate modulation in Te-III and fermi-surface nesting in a simple metal.
abstract: Inelastic x-ray scattering experiments have been performed on incommensurately modulated Te-III at high pressure and reveal a pronounced phonon anomaly. The anomaly is reproduced in first-principles lattice dynamics calculations of unmodulated, body-centered monoclinic (bcm) Te, which is shown to be dynamically unstable. The calculated Fermi surface of bcm Te exhibits surprisingly effective nesting for a simple, electronically three-dimensional metal. The combined experimental and theoretical results corroborate recent proposals that the modulated crystal structure of Te-III and other chalcogens is the manifestation of a pressure-induced charge-density wave state.
authors.affiliation: SUPA, School of Physics and Astronomy, Centre for Science at Extreme Conditions, The University of Edinburgh, Mayfield Road, Edinburgh, EH9 3JZ, United Kingdom. I.Loa@ed.ac.uk
authors.forename: I
authors.initials: I
authors.lastname: Loa
authors.forename: M I
authors.initials: MI
authors.lastname: McMahon
authors.forename: A
authors.initials: A
authors.lastname: Bosak