mp-19380-2/CrHgO4/harm

Harmonic properties

../../_images/fig_bandos_pr13733.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18104.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13733.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213361.png

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

Summary

../../_images/fig_times23034.png

(a) Computation time