mp-780184-2/Na2Cr4O13/harm

Equation of state

../../_images/fig_bm818.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1970.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1982.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1970.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21793.png

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

Summary

../../_images/fig_times3002.png

(a) Computation time