mp-13148-2/Ca3N2/harm

Equation of state

../../_images/fig_bm7429.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14840.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19214.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14840.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214458.png

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

Summary

../../_images/fig_times24630.png

(a) Computation time