mp-760676-2/LiCu2PO4/harm

Equation of state

../../_images/fig_bm1248.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2924.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3652.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2924.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22744.png

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

Summary

../../_images/fig_times4939.png

(a) Computation time