mp-571452/KPSe3/harm

Harmonic properties

../../_images/fig_bandos_pr6658.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9552.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6658.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26448.png

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

Summary

../../_images/fig_times11931.png

(a) Computation time