mp-773007-2/LiCu5P2O8/harm

Equation of state

../../_images/fig_bm1129.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2334.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2694.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2334.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22155.png

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

Summary

../../_images/fig_times3828.png

(a) Computation time