mp-17518-2/Sr2TaN3/harm

Equation of state

../../_images/fig_bm6977.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13942.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18328.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13942.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213570.png

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

Summary

../../_images/fig_times23354.png

(a) Computation time