mp-870-2/TlN3/harm

Equation of state

../../_images/fig_bm141.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr466.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos414.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo466.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2392.png

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

Summary

../../_images/fig_times707.png

(a) Computation time