mp-9413-2/Ca2TiSiO6/harm

Equation of state

../../_images/fig_bm532.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1476.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1369.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1476.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21328.png

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

Summary

../../_images/fig_times2200.png

(a) Computation time