mp-510264/KYW2O8/harm

Harmonic properties

../../_images/fig_bandos_pr9599.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13417.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9599.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29360.png

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

Summary

../../_images/fig_times16696.png

(a) Computation time