mp-778010-2/LaTa2NO5/harm

Equation of state

../../_images/fig_bm925.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2152.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2200.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2152.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21973.png

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

Summary

../../_images/fig_times3298.png

(a) Computation time