mp-560530-2/Nb2Cd2O7/harm

Equation of state

../../_images/fig_bm3940.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7510.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10572.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7510.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27274.png

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

Summary

../../_images/fig_times13298.png

(a) Computation time