mp-558294-2/Li3TaO4/harm

Equation of state

../../_images/fig_bm4109.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7989.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11234.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7989.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27751.png

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

Summary

../../_images/fig_times14089.png

(a) Computation time