mp-677072-2/CaIn2Te4/harm

Equation of state

../../_images/fig_bm2507.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5090.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7208.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5090.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24895.png

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

Summary

../../_images/fig_times9111.png

(a) Computation time