mp-12265/SrCuF4/harm

Equation of state

../../_images/fig_bm7614.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15588.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19998.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15587.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215183.png

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

Summary

../../_images/fig_times25752.png

(a) Computation time