mp-1225475/ErScB2O6/anharm

Space group: R-3 (148)
Link: Materials Project
Download: mp-1225475.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15074.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15073.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6472.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6472.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 2x2x1

../../_images/fig_kappa12174.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6549.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6406.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6405.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6406.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6405.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214690.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12175.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24944.png — (b) Computation time