mp-6647/BaYAgSe3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-6647.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6103.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6103.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2479.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2479.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 3x1x2

../../_images/fig_kappa4716.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2509.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2461.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2460.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2461.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2460.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25894.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4717.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11150.png — (b) Computation time