mp-554041/Na2Al2B2O7/harm

Harmonic properties

../../_images/fig_bandos_pr9246.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12968.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9246.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29008.png

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

Summary

../../_images/fig_times16122.png

(a) Computation time