mp-557704/TlNO3/harm

Harmonic properties

../../_images/fig_bandos_pr8163.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11479.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8163.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27925.png

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

Summary

../../_images/fig_times14369.png

(a) Computation time