mp-1347/Th3P4/anharm

Space group: I-43d (220)
Link: Materials Project
Download: mp-1347.tar.gz

Harmonic properties

../../_images/fig_bandos_pr166.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo166.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all102.png — (a) Grüneisen parameters

../../_images/fig_gruneisen102.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 1x1x1

../../_images/fig_kappa199.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size104.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime102.png — (a) Phonon lifetime due to phonon-phonon scattering

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency102.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp102.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2159.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa200.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times278.png — (b) Computation time