mp-7638-2/LiTa3O8/harm

Equation of state

../../_images/fig_bm2304.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4609.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6434.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4609.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24421.png

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

Summary

../../_images/fig_times8197.png

(a) Computation time