mp-644092-2/Na2LiAlH6/harm

Equation of state

../../_images/fig_bm2701.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5544.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7945.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5544.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25346.png

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

Summary

../../_images/fig_times10004.png

(a) Computation time