mp-775837-2/Sc2O3/harm

Equation of state

../../_images/fig_bm1025.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2235.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2433.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2235.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22056.png

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

Summary

../../_images/fig_times3545.png

(a) Computation time