mp-779046-2/Li5CuP2O8/harm

Equation of state

../../_images/fig_bm957.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2190.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2278.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2190.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22011.png

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

Summary

../../_images/fig_times3384.png

(a) Computation time