mp-29143/Na3VS4/harm

Harmonic properties

../../_images/fig_bandos_pr11409.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11409.png

(b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4727.png

(a) Grüneisen parameters

../../_images/fig_gruneisen4727.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc211125.png

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

Summary

../../_images/fig_times19458.png

(a) Computation time