mp-723064/Ti3Bi4O12/harm

Equation of state

../../_images/fig_bm2079.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4179.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5721.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4179.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23992.png

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

Summary

../../_images/fig_times7344.png

(a) Computation time