mp-13979-2/Ca2Nb2O7/harm

Equation of state

../../_images/fig_bm7534.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15020.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19367.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15019.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214637.png

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

Summary

../../_images/fig_times24859.png

(a) Computation time