mp-760457-2/YBO3/harm

Equation of state

../../_images/fig_bm1235.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2900.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3625.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2900.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22720.png

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

Summary

../../_images/fig_times4906.png

(a) Computation time