mp-752425/Dy2Ti2O7/harm

Equation of state

../../_images/fig_bm1895.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3890.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5154.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3890.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23703.png

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

Summary

../../_images/fig_times6728.png

(a) Computation time