mp-28348/Ba2As2Se5/harm

Harmonic properties

../../_images/fig_bandos_pr11812.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15827.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11812.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211523.png

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

Summary

../../_images/fig_times20047.png

(a) Computation time