mp-530146/MgAl2O4/harm

Harmonic properties

../../_images/fig_bandos_pr9625.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13448.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9625.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29386.png

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

Summary

../../_images/fig_times16735.png

(a) Computation time