mp-554018/Mg3BeAl8O16/harm

Harmonic properties

../../_images/fig_bandos_pr9241.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12958.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9241.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29003.png

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

Summary

../../_images/fig_times16112.png

(a) Computation time