mp-27144-2/TlPO3/harm

Equation of state

../../_images/fig_bm6037.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12262.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16440.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12262.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211961.png

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

Summary

../../_images/fig_times20800.png

(a) Computation time