mp-561157-2/Sr3Y2B4O12/harm

Equation of state

../../_images/fig_bm3876.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7330.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10315.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7330.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27094.png

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

Summary

../../_images/fig_times13000.png

(a) Computation time