mp-10444-2/Ca2Al2O5/harm

Harmonic properties

../../_images/fig_bandos_pr577.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo577.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc2495.png

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

Summary

../../_images/fig_times846.png

(a) Computation time