mp-1102442/O2/harm

Harmonic properties

../../_images/fig_bandos_pr16538.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20928.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16537.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216113.png

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

Summary

../../_images/fig_times27072.png

(a) Computation time