mp-561011-2/Li2Ta2O3F6/harm

Equation of state

../../_images/fig_bm3967.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7619.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10706.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7619.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27382.png

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

Summary

../../_images/fig_times13473.png

(a) Computation time