mp-11625-2/KCaP3O9/harm

Harmonic properties

../../_images/fig_bandos_pr16817.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21129.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16816.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216372.png

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

Summary

../../_images/fig_times27440.png

(a) Computation time