mp-29155-2/TlB3O5/harm

Equation of state

../../_images/fig_bm5574.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11415.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15404.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11415.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211131.png

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

Summary

../../_images/fig_times19465.png

(a) Computation time