mp-1018099-2/Ba2NCl/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-1018099-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr21.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo21.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all17.png — (a) Grüneisen parameters

../../_images/fig_gruneisen17.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 3x3x1

../../_images/fig_kappa35.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size18.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime17.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates17.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency17.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp17.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc221.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa36.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times41.png — (b) Computation time