mp-1105697/PbCO3/harm

Harmonic properties

../../_images/fig_bandos_pr16236.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20684.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16235.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215829.png

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

Summary

../../_images/fig_times26722.png

(a) Computation time