mp-675918/Li9CrN5/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-675918.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5276.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5276.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2207.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2207.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x11x9, supercell: 2x2x1

../../_images/fig_kappa4224.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2238.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2193.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2192.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2193.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2193.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25081.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4225.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9491.png — (b) Computation time