mp-5730/BaB2O4/harm

Equation of state

../../_images/fig_bm5028.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10050.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13982.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10050.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29803.png

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

Summary

../../_images/fig_times17432.png

(a) Computation time