English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) attemperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using abinitio molecular dynamics. The electronic energy is computed usingdensity-functional theory, primarily in the generalized gradient approximation,together with a plane wave representation of the wave functions and ultra-softpseudopotentials. We use a 64-atom cell with periodic boundary conditions, andcalculate averages over runs of up to 16 ps. The calculated liquid S(k,omega)agrees qualitatively with that obtained by Hosokawa et al, using inelasticX-ray scattering. In a-Ge, we find that the calculated S(k,omega) is inqualitative agreement with that obtained experimentally by Maley et al. Ourresults suggest that the ab initio approach is sufficient to allow approximatecalculations of S(k,omega) in both liquid and amorphous materials.Comment: 31 pages and 8 figures. Accepted for Phys. Rev.

Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations