mp-780402-2/Sc2Ti2O7/harm

Equation of state

../../_images/fig_bm833.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1989.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2019.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1989.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21812.png

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

Summary

../../_images/fig_times3044.png

(a) Computation time