mp-23827-2/Sr7H12Cl2/anharm

Space group: P-6 (174)
Link: Materials Project
Download: mp-23827-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12510.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12510.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5197.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5197.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x19, supercell: 1x1x3

../../_images/fig_kappa9775.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5259.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5146.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5145.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5146.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5145.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212209.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9776.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21270.png — (b) Computation time