mp-555050/BaNb2O6/harm

Equation of state

../../_images/fig_bm4457.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8823.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12434.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8823.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28584.png

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

Summary

../../_images/fig_times15476.png

(a) Computation time