mp-557203/SrZrO3/harm

Harmonic properties

../../_images/fig_bandos_pr8389.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11791.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8389.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28151.png

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

Summary

../../_images/fig_times14731.png

(a) Computation time