mp-730945-2/KAl2P2H5O11/harm

Harmonic properties

../../_images/fig_bandos_pr4045.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5403.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4045.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23858.png

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

Summary

../../_images/fig_times7014.png

(a) Computation time