mp-1191234/BaAl4Se7/harm

Harmonic properties

../../_images/fig_bandos_pr16064.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20480.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16063.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215659.png

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

Summary

../../_images/fig_times26426.png

(a) Computation time