mp-996987/LiCuO2/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-996987.tar.gz

Harmonic properties

../../_images/fig_bandos_pr916.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo916.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all564.png — (a) Grüneisen parameters

../../_images/fig_gruneisen564.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x13x26, supercell: 2x2x4

../../_images/fig_kappa1097.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size571.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime562.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates561.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency562.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp562.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2807.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1098.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1368.png — (b) Computation time