mp-558238/KEr2F7/harm

Equation of state

../../_images/fig_bm4102.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7978.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11216.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7978.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27740.png

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

Summary

../../_images/fig_times14066.png

(a) Computation time