mp-680403/K2In3AgSe6/harm

Harmonic properties

../../_images/fig_bandos_pr5162.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7360.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5162.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24967.png

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

Summary

../../_images/fig_times9279.png

(a) Computation time