mp-2815/MoS2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-2815.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13259.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13259.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5569.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5569.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 24x24x5, supercell: 5x5x1

../../_images/fig_kappa10461.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5633.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5514.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5513.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5514.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5513.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212903.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10462.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22368.png — (b) Computation time