mp-775805-2/Zr2N2O/harm

Equation of state

../../_images/fig_bm1016.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2232.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2414.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2232.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22053.png

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

Summary

../../_images/fig_times3526.png

(a) Computation time