mp-560086-2/Nd4Ge3S12/harm

Equation of state

../../_images/fig_bm4011.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7756.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10877.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7756.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27519.png

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

Summary

../../_images/fig_times13678.png

(a) Computation time