mp-5373/Y2Ti2O7/harm

Equation of state

../../_images/fig_bm4966.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9954.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13880.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9954.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29707.png

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

Summary

../../_images/fig_times17292.png

(a) Computation time