mp-556509/UTiNb2O10/harm

Equation of state

../../_images/fig_bm4324.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8543.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12006.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8543.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28304.png

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

Summary

../../_images/fig_times14989.png

(a) Computation time