mp-14215-2/Ba4GeP4/anharm

Space group: P-43n (218)
Link: Materials Project
Download: mp-14215-2.tar.gz

Equation of state

../../_images/fig_bm7360.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14728.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14728.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6313.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6313.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa11875.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6389.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6250.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6249.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6250.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6249.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214346.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11876.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24469.png — (b) Computation time