mp-556340-2/CaTaNO2/harm

Equation of state

../../_images/fig_bm4308.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8503.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11948.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8503.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28265.png

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

Summary

../../_images/fig_times14922.png

(a) Computation time