mp-10525-2/NaLi2N/harm

Equation of state

../../_images/fig_bm206.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr601.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos526.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo601.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2518.png

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

Summary

../../_images/fig_times882.png

(a) Computation time