mp-559154-2/Ti4Bi2O11/harm

Equation of state

../../_images/fig_bm4057.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7871.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11046.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7871.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27634.png

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

Summary

../../_images/fig_times13869.png

(a) Computation time