mp-760461/LuBO3/harm

Harmonic properties

../../_images/fig_bandos_pr2901.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3626.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2901.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22721.png

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

Summary

../../_images/fig_times4907.png

(a) Computation time