mp-676563/Ta4Cu2O11/harm

Equation of state

../../_images/fig_bm2596.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5309.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7608.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5309.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25114.png

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

Summary

../../_images/fig_times9578.png

(a) Computation time