mp-17701-2/Sr2NbN3/harm

Equation of state

../../_images/fig_bm6999.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13986.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18365.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13986.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213614.png

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

Summary

../../_images/fig_times23415.png

(a) Computation time