mp-27436/PaCl5/harm

Equation of state

../../_images/fig_bm5922.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12092.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16174.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12092.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211794.png

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

Summary

../../_images/fig_times20489.png

(a) Computation time