mp-555650/NdSeClO3/harm

Equation of state

../../_images/fig_bm4372.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8650.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12155.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8650.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28411.png

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

Summary

../../_images/fig_times15164.png

(a) Computation time