mp-571057-2/KYP2Se6/harm

Equation of state

../../_images/fig_bm3688.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6894.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9877.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6894.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26675.png

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

Summary

../../_images/fig_times12365.png

(a) Computation time