mp-10973-2/K2Ga3CuSe6/harm

Harmonic properties

../../_images/fig_bandos_pr693.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos575.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo693.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2604.png

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

Summary

../../_images/fig_times994.png

(a) Computation time