mp-570948/LiCaGaN2/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-570948.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6877.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6877.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2839.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2839.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x10x12, supercell: 2x1x2

../../_images/fig_kappa5389.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2880.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2815.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2814.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2815.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2814.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26659.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5390.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12339.png — (b) Computation time