mp-541361-2/K2RuNCl5O/harm

Equation of state

../../_images/fig_bm4748.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9501.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13303.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9501.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29262.png

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

Summary

../../_images/fig_times16531.png

(a) Computation time