mp-753520/Li3BiS3/anharm

Space group: Pna2_1 (33)
Link: Materials Project
Download: mp-753520.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4015.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4015.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1807.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1807.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x10x7, supercell: 2x2x1

../../_images/fig_kappa3472.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1835.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1797.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1796.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1797.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1797.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23828.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3473.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6952.png — (b) Computation time