mp-1225522/Er3S3OF/anharm

Space group: I-4m2 (119)
Link: Materials Project
Download: mp-1225522.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15076.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15075.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6474.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6474.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 3x3x1

../../_images/fig_kappa12178.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6551.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6408.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6407.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6408.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6407.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214692.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12179.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24948.png — (b) Computation time