mp-17272-2/NbCuO3/harm

Equation of state

../../_images/fig_bm7130.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14233.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18634.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14233.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213861.png

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

Summary

../../_images/fig_times23786.png

(a) Computation time