mp-559645/KThP3O10/harm

Harmonic properties

../../_images/fig_bandos_pr7647.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10737.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7647.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27410.png

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

Summary

../../_images/fig_times13512.png

(a) Computation time