mp-18929/BaV2O6/harm

Equation of state

../../_images/fig_bm6815.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13643.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18011.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13643.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213271.png

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

Summary

../../_images/fig_times22915.png

(a) Computation time