mp-942/AuF3/harm

Harmonic properties

../../_images/fig_bandos_pr474.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos427.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo474.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2400.png

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

Summary

../../_images/fig_times724.png

(a) Computation time