mp-554072-2/K2CO3/harm

Equation of state

../../_images/fig_bm4649.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9256.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12976.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9256.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29018.png

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

Summary

../../_images/fig_times16134.png

(a) Computation time