mp-2175-2/TlF/harm

Harmonic properties

../../_images/fig_bandos_pr13537.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17900.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13537.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213168.png

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

Summary

../../_images/fig_times22776.png

(a) Computation time