mp-626161/Al5HO8/harm

Harmonic properties

../../_images/fig_bandos_pr5744.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8289.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5744.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2385.png

(a) Grüneisen parameters

../../_images/fig_gruneisen2385.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc25540.png

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

Summary

../../_images/fig_times10404.png

(a) Computation time