mp-558125-2/BaTiO3/harm

Equation of state

../../_images/fig_bm4221.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8272.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11632.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8272.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28034.png

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

Summary

../../_images/fig_times14541.png

(a) Computation time