mp-10495/NdCuS2/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-10495.tar.gz

Harmonic properties

../../_images/fig_bandos_pr592.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo592.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all389.png — (a) Grüneisen parameters

../../_images/fig_gruneisen389.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x10x10, supercell: 2x2x2

../../_images/fig_kappa757.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size395.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime387.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates386.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency387.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp387.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2509.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa758.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times869.png — (b) Computation time