mp-569282/LiCa10MgSb9/anharm

Space group: P4_2/mnm (136)
Link: Materials Project
Download: mp-569282.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7009.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7009.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2915.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2915.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x6x4, supercell: 1x1x1

../../_images/fig_kappa5528.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2957.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2891.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2890.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2891.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2890.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26786.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5529.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12533.png — (b) Computation time