mp-561369-2/K3Bi2As3O12/harm

Equation of state

../../_images/fig_bm3892.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7382.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10391.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7382.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27146.png

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

Summary

../../_images/fig_times13080.png

(a) Computation time