mp-559390-2/CaAl2O4/harm

Equation of state

../../_images/fig_bm4080.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7921.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11126.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7921.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27683.png

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

Summary

../../_images/fig_times13961.png

(a) Computation time