mp-619456-2/BaAl2O4/harm

Equation of state

../../_images/fig_bm3186.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6054.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8909.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6054.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25845.png

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

Summary

../../_images/fig_times11080.png

(a) Computation time