mp-23067-2/K2PdCl6/harm

Equation of state

../../_images/fig_bm6420.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12861.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17247.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12861.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212557.png

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

Summary

../../_images/fig_times21782.png

(a) Computation time