mp-558636-3/CaAl2O4/harm

Equation of state

../../_images/fig_bm4140.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8065.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11338.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8065.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27827.png

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

Summary

../../_images/fig_times14212.png

(a) Computation time