mp-17272/NbCuO3/harm

Harmonic properties

../../_images/fig_bandos_pr14232.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18633.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14232.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213860.png

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

Summary

../../_images/fig_times23785.png

(a) Computation time