mp-504948/LiScGeO4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-504948.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9833.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9833.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3932.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3932.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x12x14, supercell: 1x2x2

../../_images/fig_kappa7413.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3983.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3895.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3894.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3895.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3894.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29588.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7414.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17096.png — (b) Computation time