mp-5046-2/BeSO4/harm

Equation of state

../../_images/fig_bm5135.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10240.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14179.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10240.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29991.png

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

Summary

../../_images/fig_times17709.png

(a) Computation time