mp-754605/LiLuO2/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-754605.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3559.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3559.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1599.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1599.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa3074.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1620.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1589.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1588.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1589.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1589.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23377.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3075.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6203.png — (b) Computation time