mp-654956/CaAlH5/harm

Harmonic properties

../../_images/fig_bandos_pr5340.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7674.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5340.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25145.png

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

Summary

../../_images/fig_times9652.png

(a) Computation time