mp-12843/YCuS2/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-12843.tar.gz

Equation of state

../../_images/fig_bm7666.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15704.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15703.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6800.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6800.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x11x5, supercell: 4x2x1

../../_images/fig_kappa12811.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6880.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6734.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6733.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6734.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6733.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215299.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12812.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25885.png — (b) Computation time