mp-17850-2/K3NaTh2O6/harm

Equation of state

../../_images/fig_bm7032.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14042.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18425.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14042.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213670.png

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

Summary

../../_images/fig_times23497.png

(a) Computation time