mp-776392-2/Na2Ni3O7/harm

Equation of state

../../_images/fig_bm1088.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2279.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2570.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2279.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22100.png

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

Summary

../../_images/fig_times3694.png

(a) Computation time