mp-28348-2/Ba2As2Se5/harm

Equation of state

../../_images/fig_bm5760.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11813.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15828.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11813.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211524.png

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

Summary

../../_images/fig_times20048.png

(a) Computation time