mp-561942/Cs3TaO8/harm

Harmonic properties

../../_images/fig_bandos_pr7445.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10475.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7445.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27209.png

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

Summary

../../_images/fig_times13186.png

(a) Computation time