mp-1120743/P/harm

Harmonic properties

../../_images/fig_bandos_pr16087.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20506.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16086.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215682.png

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

Summary

../../_images/fig_times26455.png

(a) Computation time