mp-8985/Ba2YC2O6F3/anharm

Space group: Pbcn (60)
Link: Materials Project
Download: mp-8985.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1679.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1679.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all984.png — (a) Grüneisen parameters

../../_images/fig_gruneisen984.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x10x6, supercell: 1x2x1

../../_images/fig_kappa1909.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size995.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime977.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates976.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency977.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp977.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21512.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1910.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2508.png — (b) Computation time