mp-568923/Ba2BN2Cl/harm

Harmonic properties

../../_images/fig_bandos_pr6969.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9955.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6969.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26747.png

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

Summary

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(a) Computation time