mp-571189/NaHf2CuSe5/harm

Harmonic properties

../../_images/fig_bandos_pr6910.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9901.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6910.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26690.png

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

Summary

../../_images/fig_times12396.png

(a) Computation time