mp-561202/K6NbAs3O/harm

Harmonic properties

../../_images/fig_bandos_pr7338.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10330.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7338.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27102.png

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

Summary

../../_images/fig_times13015.png

(a) Computation time