mp-561066-2/TlS/harm

Equation of state

../../_images/fig_bm3970.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7630.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10722.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7630.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27393.png

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

Summary

../../_images/fig_times13490.png

(a) Computation time