mp-1222450/LuBO3/harm

Harmonic properties

../../_images/fig_bandos_pr15323.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19695.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15322.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214929.png

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

Summary

../../_images/fig_times25348.png

(a) Computation time