mp-13541/Sr2MgB2O6/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-13541.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14894.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14894.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6393.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6393.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x13, supercell: 1x2x2

../../_images/fig_kappa12023.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6470.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6328.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6327.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6328.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6327.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214511.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12024.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24700.png — (b) Computation time