mp-561224/TeO2/harm

Harmonic properties

../../_images/fig_bandos_pr7341.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10334.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7341.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27105.png

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

Summary

../../_images/fig_times13019.png

(a) Computation time