mp-553347/La2O3/anharm

Space group: P6/mmm (191)
Link: Materials Project
Download: mp-553347.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9197.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9197.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3669.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3669.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 23x11x11, supercell: 4x1x2

../../_images/fig_kappa6933.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3717.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3635.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3634.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3635.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3634.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28959.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6934.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16040.png — (b) Computation time