mp-541765/Ba9Nb2N12/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-541765.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9559.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9559.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3814.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3814.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x7x5, supercell: 2x1x1

../../_images/fig_kappa7193.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3863.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3779.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3778.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3779.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3778.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29320.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7194.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16632.png — (b) Computation time