mp-18929-2/BaV2O6/harm

Harmonic properties

../../_images/fig_bandos_pr13644.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18012.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13644.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213272.png

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

Summary

../../_images/fig_times22916.png

(a) Computation time