mp-6759/BaGa2Si2O8/harm

Equation of state

../../_images/fig_bm3242.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6148.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9015.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6148.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25939.png

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

Summary

../../_images/fig_times11214.png

(a) Computation time