mp-1095603/YAsSe/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-1095603.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16704.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16703.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7270.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7270.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 4x18x18, supercell: 1x4x3

../../_images/fig_kappa13709.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7356.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7204.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7203.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7204.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7203.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216273.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13710.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27284.png — (b) Computation time