mp-27397-2/IrBr3/harm

Harmonic properties

../../_images/fig_bandos_pr12074.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16151.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12074.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211776.png

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

Summary

../../_images/fig_times20460.png

(a) Computation time