mp-707218/Ba3AlHO4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-707218.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4240.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4240.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1839.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1839.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x8x9, supercell: 1x2x2

../../_images/fig_kappa3526.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1867.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1829.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1828.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1829.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1829.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24053.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3527.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times7506.png — (b) Computation time