mp-774479-2/LiCa2Ta3O10/harm

Equation of state

../../_images/fig_bm1179.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2406.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2810.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2406.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22227.png

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

Summary

../../_images/fig_times3947.png

(a) Computation time