mp-972216/Sr2SmSbO6/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-972216.tar.gz

Harmonic properties

../../_images/fig_bandos_pr999.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo999.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all617.png — (a) Grüneisen parameters

../../_images/fig_gruneisen617.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x12x7, supercell: 2x2x1

../../_images/fig_kappa1201.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size625.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime615.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates614.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency615.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp615.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2868.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1202.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1489.png — (b) Computation time