mp-864638/Ba2InBiS5/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-864638.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1541.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1541.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all927.png — (a) Grüneisen parameters

../../_images/fig_gruneisen927.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x7, supercell: 4x1x1

../../_images/fig_kappa1800.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size937.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime920.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates919.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency920.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp920.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21386.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1801.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2301.png — (b) Computation time