mp-997035-2/CuO2F/harm

Equation of state

../../_images/fig_bm346.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr939.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos883.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo939.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2830.png

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

Summary

../../_images/fig_times1404.png

(a) Computation time