mp-3038/Al2HgSe4/harm

Harmonic properties

../../_images/fig_bandos_pr11149.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15113.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11149.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210866.png

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

Summary

../../_images/fig_times19060.png

(a) Computation time