mp-27457-2/BaP2O6/harm

Harmonic properties

../../_images/fig_bandos_pr12107.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16192.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12107.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211808.png

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

Summary

../../_images/fig_times20510.png

(a) Computation time