mp-1080575/SrZrO3/harm

Harmonic properties

../../_images/fig_bandos_pr16990.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21298.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16989.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216542.png

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

Summary

../../_images/fig_times27688.png

(a) Computation time