mp-622198-2/Ti3Bi4O12/harm

Equation of state

../../_images/fig_bm2963.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5820.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8486.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5820.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25616.png

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

Summary

../../_images/fig_times10609.png

(a) Computation time