mp-554240-2/NaCa4B3O9/harm

Equation of state

../../_images/fig_bm4514.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8947.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12621.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8947.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28708.png

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

Summary

../../_images/fig_times15683.png

(a) Computation time