mp-6217-2/LaSc3B4O12/harm

Equation of state

../../_images/fig_bm3337.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6314.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9175.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6314.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26104.png

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

Summary

../../_images/fig_times11434.png

(a) Computation time