mp-27144/TlPO3/harm

Harmonic properties

../../_images/fig_bandos_pr12261.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16439.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12261.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211960.png

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

Summary

../../_images/fig_times20799.png

(a) Computation time