mp-1188122/Ba2ErInSe5/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-1188122.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16177.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16176.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7024.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7024.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x7, supercell: 4x1x1

../../_images/fig_kappa13228.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7106.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6958.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6957.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6958.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6957.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215770.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13229.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26645.png — (b) Computation time