mp-24181/CsGaP3HO10/harm

Harmonic properties

../../_images/fig_bandos_pr12359.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16586.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12359.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212058.png

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

Summary

../../_images/fig_times20974.png

(a) Computation time