mp-7193/Lu2Si2O7/harm

Equation of state

../../_images/fig_bm2231.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4473.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6311.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4473.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24286.png

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

Summary

../../_images/fig_times8001.png

(a) Computation time