mp-556771/Nd2Si2O7/harm

Equation of state

../../_images/fig_bm4229.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8288.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11659.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8288.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28050.png

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

Summary

../../_images/fig_times14570.png

(a) Computation time