mp-4547/La2TeO2/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-4547.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10439.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10439.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4232.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4232.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 3x3x1

../../_images/fig_kappa7976.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4285.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4191.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4190.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4191.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4190.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210182.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7977.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17995.png — (b) Computation time