mp-559790/K2Nb3Cl7O5/harm

Harmonic properties

../../_images/fig_bandos_pr7678.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10784.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7678.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27441.png

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

Summary

../../_images/fig_times13564.png

(a) Computation time