mp-254-2/NdF3/harm

Equation of state

../../_images/fig_bm93.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr355.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos337.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo355.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2294.png

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

Summary

../../_images/fig_times563.png

(a) Computation time