mp-21713/K2In3CuSe6/harm

Harmonic properties

../../_images/fig_bandos_pr13351.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17714.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13351.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212991.png

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

Summary

../../_images/fig_times22498.png

(a) Computation time