mp-1105368/NbAlBr8/harm

Harmonic properties

../../_images/fig_bandos_pr16215.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20668.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16214.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215808.png

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

Summary

../../_images/fig_times26694.png

(a) Computation time