mp-14214-2/Ba4SiP4/anharm

Space group: P-43n (218)
Link: Materials Project
Download: mp-14214-2.tar.gz

Equation of state

../../_images/fig_bm7359.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14726.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14726.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6311.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6311.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x5x5, supercell: 1x1x1

../../_images/fig_kappa11871.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6387.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6248.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6247.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6248.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6247.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214344.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11872.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24467.png — (b) Computation time