mp-778949-2/Li2CuPO4/harm

Equation of state

../../_images/fig_bm955.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2183.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2272.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2183.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22004.png

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

Summary

../../_images/fig_times3377.png

(a) Computation time