mp-4202-2/BaAl2O4/harm

Equation of state

../../_images/fig_bm5192.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10360.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14304.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10360.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210105.png

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

Summary

../../_images/fig_times17881.png

(a) Computation time