mp-561141/KYP2O7/harm

Harmonic properties

../../_images/fig_bandos_pr7326.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10307.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7326.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27090.png

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

Summary

../../_images/fig_times12992.png

(a) Computation time