mp-997002-2/KAuO2/harm

Equation of state

../../_images/fig_bm333.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr918.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos854.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo918.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2809.png

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

Summary

../../_images/fig_times1374.png

(a) Computation time