mp-2980/Pr2Te4O11/harm

Equation of state

../../_images/fig_bm6641.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13298.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17657.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13298.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212940.png

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

Summary

../../_images/fig_times22417.png

(a) Computation time