mp-29839-2/Bi2SeO5/harm

Equation of state

../../_images/fig_bm5419.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11012.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14923.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11012.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210736.png

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

Summary

../../_images/fig_times18806.png

(a) Computation time