mp-704604/ZrMo2O8/harm

Harmonic properties

../../_images/fig_bandos_pr4437.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6208.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4437.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24250.png

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

Summary

../../_images/fig_times7895.png

(a) Computation time