mp-111-2/Ne/harm

Harmonic properties

../../_images/fig_bandos_pr316.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos315.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo316.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2262.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times516.png

(a) Computation time