mp-9665-2/K3BAs2/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-9665-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1181.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1181.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all732.png — (a) Grüneisen parameters

../../_images/fig_gruneisen732.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 1x2x2

../../_images/fig_kappa1429.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size741.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime729.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates728.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency729.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp729.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21047.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1430.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1773.png — (b) Computation time