mp-5709-2/Tl3PO4/harm

Equation of state

../../_images/fig_bm5024.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10042.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13975.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10042.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29795.png

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

Summary

../../_images/fig_times17424.png

(a) Computation time