mp-11653-2/BPO4/harm

Harmonic properties

../../_images/fig_bandos_pr16823.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21139.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16822.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216378.png

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

Summary

../../_images/fig_times27451.png

(a) Computation time