mp-755559-2/LiNbO3/harm

Equation of state

../../_images/fig_bm1651.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3432.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4572.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3432.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23250.png

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

Summary

../../_images/fig_times5959.png

(a) Computation time