mp-559059-2/K3NdAs2S8/harm

Equation of state

../../_images/fig_bm4050.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7848.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11011.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7848.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27611.png

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

Summary

../../_images/fig_times13831.png

(a) Computation time