mp-556498/Sr2Be2B2O7/harm

Equation of state

../../_images/fig_bm4322.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8541.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12003.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8541.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28302.png

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

Summary

../../_images/fig_times14986.png

(a) Computation time