mp-28163-2/K2PdF4/harm

Equation of state

../../_images/fig_bm5723.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11735.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15739.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11735.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211446.png

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

Summary

../../_images/fig_times19929.png

(a) Computation time