mp-28980-2/K3BiSe3/harm

Equation of state

../../_images/fig_bm5544.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11344.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15336.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11344.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211060.png

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

Summary

../../_images/fig_times19363.png

(a) Computation time