mp-780402/Sc2Ti2O7/harm

Harmonic properties

../../_images/fig_bandos_pr1988.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2018.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1988.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21811.png

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

Summary

../../_images/fig_times3043.png

(a) Computation time