mp-21266-2/BPPbO5/harm

Equation of state

../../_images/fig_bm6649.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13316.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17673.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13316.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212958.png

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

Summary

../../_images/fig_times22445.png

(a) Computation time