mp-556335/YP5O14/harm

Harmonic properties

../../_images/fig_bandos_pr8501.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11946.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8501.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28263.png

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

Summary

../../_images/fig_times14920.png

(a) Computation time