mp-29365-2/Li5BiO5/harm

Equation of state

../../_images/fig_bm5457.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11162.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15129.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11162.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210879.png

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

Summary

../../_images/fig_times19082.png

(a) Computation time