mp-556062-2/NaNb4Tl3P2O17/harm

Equation of state

../../_images/fig_bm4415.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8753.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12310.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8753.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28514.png

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

Summary

../../_images/fig_times15336.png

(a) Computation time