mp-973981/LuBrO/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-973981.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1015.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1015.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all624.png — (a) Grüneisen parameters

../../_images/fig_gruneisen624.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 19x19x8, supercell: 3x3x2

../../_images/fig_kappa1214.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size632.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime622.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates621.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency622.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp622.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2884.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1215.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1515.png — (b) Computation time