mp-12814-2/Ba3SbN/harm

Equation of state

../../_images/fig_bm7664.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15701.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20070.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15700.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215296.png

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

Summary

../../_images/fig_times25882.png

(a) Computation time