mp-757002/KZrPCO7/harm

Equation of state

../../_images/fig_bm1624.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3390.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4525.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3390.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23209.png

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

Summary

../../_images/fig_times5895.png

(a) Computation time