mp-6185/ErCoC6N6/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-6185.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6303.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6303.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2570.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2570.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x5, supercell: 2x2x1

../../_images/fig_kappa4889.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2605.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2551.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2550.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2551.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2550.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26093.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4890.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11419.png — (b) Computation time