mp-1025567/NbCl2O/harm

Harmonic properties

../../_images/fig_bandos_pr17169.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21550.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17168.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216710.png

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

Summary

../../_images/fig_times28001.png

(a) Computation time