mp-7487-2/BaO/harm

Equation of state

../../_images/fig_bm2275.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4564.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6386.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4564.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24376.png

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

Summary

../../_images/fig_times8125.png

(a) Computation time