mp-5263-2/Ca4P2O9/harm

Equation of state

../../_images/fig_bm4949.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9930.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13848.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9930.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29684.png

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

Summary

../../_images/fig_times17254.png

(a) Computation time