mp-772748/Ba2P6O17/harm

Harmonic properties

../../_images/fig_bandos_pr2581.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3116.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2581.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22402.png

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

Summary

../../_images/fig_times4292.png

(a) Computation time