mp-675146/Pr2PbSe4/harm

Equation of state

../../_images/fig_bm2550.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5211.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7432.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5211.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25016.png

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

Summary

../../_images/fig_times9366.png

(a) Computation time