mp-19232-2/K2CrO4/harm

Equation of state

../../_images/fig_bm6841.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13704.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18074.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13704.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213332.png

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

Summary

../../_images/fig_times22998.png

(a) Computation time