mp-7897-2/K3P/harm

Equation of state

../../_images/fig_bm2186.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4357.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6127.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4357.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24170.png

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

Summary

../../_images/fig_times7779.png

(a) Computation time