mp-13538-2/KPrSiSe4/harm

Equation of state

../../_images/fig_bm7459.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14893.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19257.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14893.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214510.png

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

Summary

../../_images/fig_times24699.png

(a) Computation time