mp-4690/K3TaO8/harm

Harmonic properties

../../_images/fig_bandos_pr10115.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14054.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10115.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29867.png

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

Summary

../../_images/fig_times17537.png

(a) Computation time