mp-769610/Ca5Ta4O15/harm

Harmonic properties

../../_images/fig_bandos_pr2695.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3266.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2695.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22516.png

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

Summary

../../_images/fig_times4487.png

(a) Computation time