mp-5540-2/SrB4O7/harm

Equation of state

../../_images/fig_bm5002.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10002.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13942.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10002.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29755.png

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

Summary

../../_images/fig_times17370.png

(a) Computation time