mp-9268-2/KSe/harm

Equation of state

../../_images/fig_bm506.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1414.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1329.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1414.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21266.png

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

Summary

../../_images/fig_times2127.png

(a) Computation time