mp-13109/SrHfO3/harm

Harmonic properties

../../_images/fig_bandos_pr14834.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19207.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14834.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214452.png

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

Summary

../../_images/fig_times24622.png

(a) Computation time