Ab Initio Studies of Liquid and Amorphous Ge

Details Ab Initio Studies of Liquid and Amorphous Ge Ab Initio Studies of Liquid and Amorphous Ge

2004-07-30

arxiv.org/abs/cond-mat/0408005v1

Physics

Condensed Matter

Materials Science

Review article, 30 pages Submitted to "Progress in Chemical Physics Research", Nova Science Publishers, New York, 2004

Scientific paper

We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The electronic energy is computed using density-functional theory, primarily in the generalized gradient approximation, together with a plane wave representation of the wave functions and ultra-soft pseudopotentials. We use a 64-atom cell with periodic boundary conditions, and calculate averages over runs of up to 16 ps. The calculated liquid S(k,omega) agrees qualitatively with that obtained by Hosokawa et al, using inelastic X-ray scattering. In a-Ge, we find that the calculated S(k,omega) is in qualitative agreement with that obtained experimentally by Maley et al. Our results suggest that the ab initio approach is sufficient to allow approximate calculations of S(k,omega) in both liquid and amorphous materials.

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