mp-15590-2/Sr2Nb2O7/harm

Equation of state

../../_images/fig_bm7165.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14300.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18701.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14300.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213928.png

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

Summary

../../_images/fig_times23881.png

(a) Computation time