mp-12623/BaPdF4/anharm

Space group: I4/mcm (140)
Link: Materials Project
Download: mp-12623.tar.gz

Equation of state

../../_images/fig_bm7648.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15670.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15669.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6785.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6785.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 2x2x1

../../_images/fig_kappa12781.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6865.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6719.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6718.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6719.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6718.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215265.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12782.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25847.png — (b) Computation time