mp-775484-2/Ba6Li2Ti16O39/harm

Equation of state

../../_images/fig_bm1208.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2449.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2886.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2449.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22270.png

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

Summary

../../_images/fig_times4029.png

(a) Computation time