mp-11692-2/Ba3Si2As4/harm

Harmonic properties

../../_images/fig_bandos_pr16450.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20862.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16449.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216030.png

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

Summary

../../_images/fig_times26951.png

(a) Computation time