mp-769390/Ca3Ta2O8/harm

Harmonic properties

../../_images/fig_bandos_pr2681.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3252.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2681.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22502.png

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

Summary

../../_images/fig_times4467.png

(a) Computation time