mp-760509-2/LiCuCO3/harm

Equation of state

../../_images/fig_bm1240.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2911.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3635.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2911.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22731.png

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

Summary

../../_images/fig_times4919.png

(a) Computation time