mp-758289/Th4Ta18O53/harm

Harmonic properties

../../_images/fig_bandos_pr3243.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4288.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3243.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23062.png

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

Summary

../../_images/fig_times5618.png

(a) Computation time