mp-753826/LiCuS/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-753826.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3759.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3759.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1692.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1692.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x19x19, supercell: 1x4x3

../../_images/fig_kappa3253.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1716.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1682.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1681.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1682.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1682.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23574.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3254.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6515.png — (b) Computation time