mp-28150-2/BaNb2O6/harm

Equation of state

../../_images/fig_bm5719.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11727.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15729.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11727.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211438.png

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

Summary

../../_images/fig_times19918.png

(a) Computation time