mp-997027-2/AuO2F/harm

Equation of state

../../_images/fig_bm343.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr933.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos877.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo933.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2824.png

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

Summary

../../_images/fig_times1398.png

(a) Computation time