mp-779643-2/Li2CuPO4/harm

Equation of state

../../_images/fig_bm989.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2222.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2352.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2222.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22043.png

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

Summary

../../_images/fig_times3464.png

(a) Computation time