mp-15515/BaNaAlF6/anharm

Space group: Pna2_1 (33)
Link: Materials Project
Download: mp-15515.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14650.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14650.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6268.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6268.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 3x13x7, supercell: 1x2x1

../../_images/fig_kappa11791.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6345.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6206.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6205.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6206.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6205.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214269.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11792.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24364.png — (b) Computation time