mp-667379/Ba7Al64O103/harm

Harmonic properties

../../_images/fig_bandos_pr5367.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7716.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5367.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25172.png

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

Summary

../../_images/fig_times9701.png

(a) Computation time