mp-561369/K3Bi2As3O12/harm

Harmonic properties

../../_images/fig_bandos_pr7381.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10390.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7381.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27145.png

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

Summary

../../_images/fig_times13079.png

(a) Computation time