mp-7581/MoSe2/anharm

Space group: R3m (160)
Link: Materials Project
Download: mp-7581.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4579.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4579.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1977.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1977.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x18x18, supercell: 4x4x1

../../_images/fig_kappa3788.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2004.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1966.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1965.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1966.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1966.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24391.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3789.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8156.png — (b) Computation time