mp-1018806/MoSeS/anharm

Space group: Amm2 (38)
Link: Materials Project
Download: mp-1018806.tar.gz

Harmonic properties

../../_images/fig_bandos_pr34.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo34.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all28.png — (a) Grüneisen parameters

../../_images/fig_gruneisen28.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x23x23, supercell: 1x4x3

../../_images/fig_kappa56.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size29.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime28.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates28.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency28.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp28.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc233.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa57.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times63.png — (b) Computation time