mp-17252/BaCu2GeSe4/harm

Harmonic properties

../../_images/fig_bandos_pr14230.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18629.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14230.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213858.png

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

Summary

../../_images/fig_times23781.png

(a) Computation time