mp-773136-2/LiCu2PO4/harm

Equation of state

../../_images/fig_bm1143.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2356.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2730.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2356.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22177.png

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

Summary

../../_images/fig_times3864.png

(a) Computation time