mp-41191-2/Na3Ti2P2O10F/harm

Equation of state

../../_images/fig_bm5112.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10192.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14127.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10192.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29943.png

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

Summary

../../_images/fig_times17646.png

(a) Computation time