mp-1194017/ThPO5/harm

Harmonic properties

../../_images/fig_bandos_pr15850.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20258.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15849.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215445.png

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

Summary

../../_images/fig_times26119.png

(a) Computation time