mp-1018099/Ba2NCl/anharm

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

Equation of state

../../_images/fig_bm2.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr20.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo20.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all16.png — (a) Grüneisen parameters

../../_images/fig_gruneisen16.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa33.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size17.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime16.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates16.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency16.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp16.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc220.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa34.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times40.png — (b) Computation time