mp-754401/Al2O3/harm

Equation of state

../../_images/fig_bm1875.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3858.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5112.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3858.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23671.png

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

Summary

../../_images/fig_times6667.png

(a) Computation time