mp-1180046/NiS2/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-1180046.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16133.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16132.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6992.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6992.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x15x13, supercell: 3x3x2

../../_images/fig_kappa13164.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7074.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6926.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6925.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6926.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6925.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215728.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13165.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26531.png — (b) Computation time