mp-1189739-2/Ba2YGaTe5/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-1189739-2.tar.gz

Equation of state

../../_images/fig_bm7697.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15935.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20350.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo15934.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6907.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6907.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x1x2 — q-mesh: 9x9x6, supercell: 4x1x2

../../_images/fig_kappa13005.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6988.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6841.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6840.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6841.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6840.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215530.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times26249.png — (a) Computation time