mp-42255-2/NaCaNb2O6F/harm

Equation of state

../../_images/fig_bm5119.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10214.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14150.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10214.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29965.png

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

Summary

../../_images/fig_times17670.png

(a) Computation time