mp-22955-2/LiIO3/harm

Equation of state

../../_images/fig_bm6573.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13152.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17542.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13152.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212811.png

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

Summary

../../_images/fig_times22215.png

(a) Computation time