mp-1188648-3/Y6NiBr10/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-1188648-3.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16200.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16199.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7040.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7040.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x8x8, supercell: 2x2x2

../../_images/fig_kappa13260.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7122.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6974.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6973.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6974.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6973.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215793.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13261.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26676.png — (b) Computation time