mp-997002/KAuO2/harm

Harmonic properties

../../_images/fig_bandos_pr917.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos853.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo917.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2808.png

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

Summary

../../_images/fig_times1373.png

(a) Computation time