mp-30248/LiMoS2/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-30248.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11092.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11092.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4566.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4566.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x11x11, supercell: 2x2x2

../../_images/fig_kappa8617.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4621.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4522.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4521.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4522.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4521.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210814.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8618.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18965.png — (b) Computation time