mp-6137-2/Mg4P6SN12/anharm

Space group: I-43m (217)
Link: Materials Project
Download: mp-6137-2.tar.gz

Equation of state

../../_images/fig_bm3318.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6278.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6278.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2560.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2560.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 1x1x1

../../_images/fig_kappa4870.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2594.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2541.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2540.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2541.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2540.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26068.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4871.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11392.png — (b) Computation time