mp-10662/K2CO3/harm

Equation of state

../../_images/fig_bm219.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr627.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos543.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo627.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2543.png

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

Summary

../../_images/fig_times917.png

(a) Computation time