mp-18385-2/Lu2Si2O7/harm

Equation of state

../../_images/fig_bm6940.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13863.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18258.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13863.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213491.png

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

Summary

../../_images/fig_times23242.png

(a) Computation time