mp-6340/LiAlSi2O6/harm

Equation of state

../../_images/fig_bm3375.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6381.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9230.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6381.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26171.png

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

Summary

../../_images/fig_times11511.png

(a) Computation time