mp-862850/KPAuSe3/harm

Harmonic properties

../../_images/fig_bandos_pr1496.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1389.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1496.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21346.png

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

Summary

../../_images/fig_times2228.png

(a) Computation time