mp-774745/Li3CuS3/anharm

Space group: P4_2/mnm (136)
Link: Materials Project
Download: mp-774745.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2423.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2423.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1277.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1277.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x6x6, supercell: 2x1x1

../../_images/fig_kappa2455.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1293.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1267.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1266.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1267.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1267.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22244.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2456.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times3979.png — (b) Computation time