mp-780392-2/Li5CuP2O8/harm

Equation of state

../../_images/fig_bm831.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1985.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2014.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1985.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21808.png

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

Summary

../../_images/fig_times3038.png

(a) Computation time