mp-9722-3/Na2LiGaAs2/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-9722-3.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1207.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1207.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all752.png — (a) Grüneisen parameters

../../_images/fig_gruneisen752.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x12, supercell: 1x1x3

../../_images/fig_kappa1464.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size760.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime747.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates746.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency747.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp747.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21073.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1465.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1809.png — (b) Computation time