mp-558688-3/Ba2Sc2B4O11/harm

Equation of state

../../_images/fig_bm4145.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8074.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11355.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8074.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27836.png

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

Summary

../../_images/fig_times14231.png

(a) Computation time