mp-541495/KYP4O12/harm

Harmonic properties

../../_images/fig_bandos_pr9518.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13328.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9518.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29279.png

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

Summary

../../_images/fig_times16561.png

(a) Computation time