mp-1954/P3N5/harm

Equation of state

../../_images/fig_bm58.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr243.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos247.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo243.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2218.png

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

Summary

../../_images/fig_times392.png

(a) Computation time