mp-619456/BaAl2O4/harm

Harmonic properties

../../_images/fig_bandos_pr6053.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8908.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6053.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25844.png

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

Summary

../../_images/fig_times11079.png

(a) Computation time