mp-4651-2/SrTiO3/harm

Equation of state

../../_images/fig_bm5060.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10102.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14035.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10102.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29854.png

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

Summary

../../_images/fig_times17515.png

(a) Computation time