mp-1767/Tm2O3/anharm

Space group: Ia-3 (206)
Link: Materials Project
Download: mp-1767.tar.gz

Harmonic properties

../../_images/fig_bandos_pr214.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo214.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all139.png — (a) Grüneisen parameters

../../_images/fig_gruneisen139.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x8, supercell: 1x1x1

../../_images/fig_kappa270.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size140.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime138.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates137.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency138.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp138.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2197.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa271.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times356.png — (b) Computation time