mp-1191092/Ba2NaCu3S5/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-1191092.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16052.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20469.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16051.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6964.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6964.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x8, supercell: 1x2x1

../../_images/fig_kappa13109.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7046.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6898.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6897.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6898.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6897.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215647.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13110.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26412.png — (b) Computation time