mp-1187888/YSeF/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-1187888.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16172.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16171.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7021.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7021.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x17x12, supercell: 1x3x3

../../_images/fig_kappa13222.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7103.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6955.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6954.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6955.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6954.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215765.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13223.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26639.png — (b) Computation time