mp-1224786/GaSbO4/anharm

Space group: Cmmm (65)
Link: Materials Project
Download: mp-1224786.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15054.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15053.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6467.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6467.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x23, supercell: 2x2x3

../../_images/fig_kappa12164.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6544.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6401.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6400.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6401.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6400.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214670.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12165.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24919.png — (b) Computation time