mp-561454/KAuS2O8/harm

Harmonic properties

../../_images/fig_bandos_pr7399.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10420.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7399.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27163.png

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

Summary

../../_images/fig_times13111.png

(a) Computation time