mp-16814/KTh2V3O12/harm

Harmonic properties

../../_images/fig_bandos_pr14102.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18493.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14102.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213730.png

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

Summary

../../_images/fig_times23589.png

(a) Computation time