mp-12878/Sr2YSbO6/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-12878.tar.gz

Equation of state

../../_images/fig_bm7670.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15711.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15710.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6802.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6802.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x7, supercell: 2x2x1

../../_images/fig_kappa12815.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6882.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6736.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6735.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6736.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6735.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215306.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12816.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25892.png — (b) Computation time