mp-1101818/BaLaAgSe3/harm

Harmonic properties

../../_images/fig_bandos_pr16509.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20909.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16508.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216084.png

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

Summary

../../_images/fig_times27033.png

(a) Computation time