mp-19443-2/WO3/harm

Harmonic properties

../../_images/fig_bandos_pr13746.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18121.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13746.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213374.png

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

Summary

../../_images/fig_times23052.png

(a) Computation time